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CHEMBRIDGE-ZINC04015069

 MMsINC code: MMs00759406
Type: Neutral
Formula: C20H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C
InChI:   InChI=1/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/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)=129.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.97963  SlogP: 4.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157617  Sterimol/B1: 1.969  Sterimol/B2: 3.68449  Sterimol/B3: 4.93336
  Sterimol/B4: 5.90216  Sterimol/L: 14.1097 
 
 Surface and Volume Properties
  Accessible surface: 507.175  Positive charged surface: 389.174  Negative charged surface: 118.001  Volume: 324.25
  Hydrophobic surface: 385.357  Hydrophilic surface: 121.818
 
 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.