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NCID-ZINC04963823

 MMsINC code: MMs02420468
Type: Neutral
Formula: C20H34O2
SMILES:   OC1(CC2CCC3C4CC(O)CC4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C20H34O2/c1-18-7-6-16-15(17(18)10-14(21)12-18)5-4-13-11-19(2,22)8-9-20(13,16)3/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -5.60653  SlogP: 4.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141705  Sterimol/B1: 2.3706  Sterimol/B2: 3.8696  Sterimol/B3: 4.5262
  Sterimol/B4: 5.20563  Sterimol/L: 14.9957 
 
 Surface and Volume Properties
  Accessible surface: 514.738  Positive charged surface: 397.138  Negative charged surface: 117.6  Volume: 323.375
  Hydrophobic surface: 387.633  Hydrophilic surface: 127.105
 
 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.