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PUBCHEM-ZINC05275282

 MMsINC code: MMs03229851
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2(C3C(C4CCC(C(O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,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)=136.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.90737  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153363  Sterimol/B1: 3.28883  Sterimol/B2: 3.59508  Sterimol/B3: 4.41875
  Sterimol/B4: 5.19943  Sterimol/L: 15.446 
 
 Surface and Volume Properties
  Accessible surface: 531.243  Positive charged surface: 405.468  Negative charged surface: 125.775  Volume: 336.375
  Hydrophobic surface: 391.33  Hydrophilic surface: 139.913
 
 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.