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NCID-ZINC04743423

 MMsINC code: MMs02399481
Type: Neutral
Formula: C31H48O3
SMILES:   O(C(=O)C)C1CCc2c(cc(O)c3c2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)
C
InChI:   InChI=1/C31H48O3/c1-19(2)10-9-11-20(3)24-15-17-31(8)28-23(14-16-30(24,31)7)22-12-13-27(34-21(4)32)29(5,6)25(22)18-26(28)33/h18-20,24,27,33H,9-17H2,1-8H3/t20-,24-,27+,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.722 g/mol  logS: -10.4213  SlogP: 7.63024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799986  Sterimol/B1: 2.87374  Sterimol/B2: 5.43813  Sterimol/B3: 5.99251
  Sterimol/B4: 6.23424  Sterimol/L: 20.3218 
 
 Surface and Volume Properties
  Accessible surface: 768.428  Positive charged surface: 540.915  Negative charged surface: 227.513  Volume: 501.5
  Hydrophobic surface: 591.01  Hydrophilic surface: 177.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.