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PUBCHEM-ZINC04097109

 MMsINC code: MMs03090268
Type: Neutral
Formula: C21H32O3
SMILES:   OC1CC2C3C(CCC2(C)C1C(=O)C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/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)=111.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.13705  SlogP: 3.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134267  Sterimol/B1: 2.95482  Sterimol/B2: 3.01149  Sterimol/B3: 4.66071
  Sterimol/B4: 5.3396  Sterimol/L: 16.1067 
 
 Surface and Volume Properties
  Accessible surface: 540.771  Positive charged surface: 383.442  Negative charged surface: 157.329  Volume: 335.5
  Hydrophobic surface: 374.251  Hydrophilic surface: 166.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.