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PUBCHEM-ZINC05964222

 MMsINC code: MMs03464613
Type: Neutral
Formula: C27H42O3
SMILES:   OC1CC(O)CC(C\C=C/2\C3CCC(C(\C=C\C(O)C4CC4)C)C3(CCC\2)C)=C1C
InChI:   InChI=1/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,13,17,20,22-26,28-30H,4-5,8-12,14-16H2,1-3H3/b13-6+,19-7+/t17-,22-,23-,24+,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -6.5358  SlogP: 5.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717701  Sterimol/B1: 2.39055  Sterimol/B2: 3.21821  Sterimol/B3: 6.2416
  Sterimol/B4: 7.93396  Sterimol/L: 19.982 
 
 Surface and Volume Properties
  Accessible surface: 738.333  Positive charged surface: 554.125  Negative charged surface: 184.208  Volume: 440.875
  Hydrophobic surface: 532.631  Hydrophilic surface: 205.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.