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NCID-ZINC04743894

 MMsINC code: MMs02399703
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(C2C3(C1)C(C1C(CC3)C3(C(CC(O)CC3)=CC1)C)CC2)C
InChI:   InChI=1/C21H32O2/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-20(2,23)18(21)6-5-17(15)21/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.98402  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106055  Sterimol/B1: 2.04736  Sterimol/B2: 3.01977  Sterimol/B3: 5.12908
  Sterimol/B4: 5.73956  Sterimol/L: 14.9095 
 
 Surface and Volume Properties
  Accessible surface: 520.283  Positive charged surface: 359.687  Negative charged surface: 125.779  Volume: 329.25
  Hydrophobic surface: 387.182  Hydrophilic surface: 133.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.