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PUBCHEM-ZINC04096808

 MMsINC code: MMs03090122
Type: Neutral
Formula: C27H46O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(O)(CCCC(C)C)C
InChI:   InChI=1/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21-,22+,23+,24-,25-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -6.33126  SlogP: 5.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11207  Sterimol/B1: 3.15284  Sterimol/B2: 3.67554  Sterimol/B3: 5.30351
  Sterimol/B4: 6.46576  Sterimol/L: 17.7409 
 
 Surface and Volume Properties
  Accessible surface: 658.48  Positive charged surface: 491.583  Negative charged surface: 166.897  Volume: 440.875
  Hydrophobic surface: 504.508  Hydrophilic surface: 153.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.