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PUBCHEM-ZINC06036326

 MMsINC code: MMs03506150
Type: Neutral
Formula: C27H42O3
SMILES:   OC1(C2CCC(C(CCCC(O)(C)C)C)C2(CCC1)C)\C=C\C1=CC(=O)CCC1=C
InChI:   InChI=1/C27H42O3/c1-19-9-10-22(28)18-21(19)13-17-27(30)16-7-15-26(5)23(11-12-24(26)27)20(2)8-6-14-25(3,4)29/h13,17-18,20,23-24,29-30H,1,6-12,14-16H2,2-5H3/b17-13+/t20-,23-,24-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -6.8647  SlogP: 5.9129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610179  Sterimol/B1: 3.85048  Sterimol/B2: 4.03261  Sterimol/B3: 4.65129
  Sterimol/B4: 6.75293  Sterimol/L: 21.0106 
 
 Surface and Volume Properties
  Accessible surface: 729.847  Positive charged surface: 503.292  Negative charged surface: 222.54  Volume: 443.75
  Hydrophobic surface: 529.968  Hydrophilic surface: 199.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.