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PUBCHEM-ZINC05976185

 MMsINC code: MMs03471668
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CC2CCC3C4CC=C(C(=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/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/h6,9,14-16,18,23H,4-5,7-8,10-12H2,1-3H3/t14-,15-,16+,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.77227  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234697  Sterimol/B1: 2.43153  Sterimol/B2: 3.13954  Sterimol/B3: 5.12472
  Sterimol/B4: 7.89906  Sterimol/L: 13.2097 
 
 Surface and Volume Properties
  Accessible surface: 525.07  Positive charged surface: 376.041  Negative charged surface: 149.029  Volume: 330.125
  Hydrophobic surface: 402.026  Hydrophilic surface: 123.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.