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PUBCHEM-ZINC01267570

 MMsINC code: MMs02792624
Type: Neutral
Formula: C25H30O2
SMILES:   OC1C2CC3CC1(CC(C2)C3)CCC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30O2/c26-23-20-14-18-13-19(15-20)17-24(23,16-18)11-12-25(27,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,18-20,23,26-27H,11-17H2/t18-,19+,20-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.513 g/mol  logS: -5.7004  SlogP: 5.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158771  Sterimol/B1: 2.46414  Sterimol/B2: 3.21756  Sterimol/B3: 4.8374
  Sterimol/B4: 8.84688  Sterimol/L: 14.6003 
 
 Surface and Volume Properties
  Accessible surface: 602.965  Positive charged surface: 407.729  Negative charged surface: 195.236  Volume: 370.25
  Hydrophobic surface: 542.485  Hydrophilic surface: 60.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.