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NCID-ZINC01674525

MMsINC code: MMs02310071

Type: Neutral
Formula: C37H56O2
SMILES:   O(C(=O)c1ccccc1)C1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C
)C1(C)C)C
InChI:   InChI=1/C37H56O2/c1-25(2)13-12-14-26(3)28-19-23-37(8)30-17-18-31-34(4,5)32(39-33(38)27-15-10-9-11-16-27)21-22-35(31,6)29(30)20-24-36(28,37)7/h9-11,15-16,25-26,28,31-32H,12-14,17-24H2,1-8H3/t26-,28+,31+,32-,35-,36-,37-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=195.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.853 g/mol  logS: -13.1361  SlogP: 10.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165971  Sterimol/B1: 4.72803  Sterimol/B2: 5.19051  Sterimol/B3: 5.46553
  Sterimol/B4: 8.38142  Sterimol/L: 18.4167 
 
 Surface and Volume Properties
  Accessible surface: 852.718  Positive charged surface: 577.711  Negative charged surface: 275.007  Volume: 586
  Hydrophobic surface: 699.793  Hydrophilic surface: 152.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.