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PUBCHEM-ZINC06037971

 MMsINC code: MMs03508054
Type: Neutral
Formula: C25H36O3
SMILES:   O1C2(C3CC=C(C4C(CC3(CC2)C)C(=CC4=O)C)CO)C(CC1C=C(C)C)C
InChI:   InChI=1/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,17,19-20,22-23,26H,7-9,12-14H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -4.55284  SlogP: 5.0066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114955  Sterimol/B1: 2.30534  Sterimol/B2: 2.45993  Sterimol/B3: 5.11919
  Sterimol/B4: 9.24795  Sterimol/L: 16.5113 
 
 Surface and Volume Properties
  Accessible surface: 642.163  Positive charged surface: 428.764  Negative charged surface: 213.399  Volume: 399
  Hydrophobic surface: 493.297  Hydrophilic surface: 148.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.