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ASINEX-ZINC04942616

 MMsINC code: MMs00406880
Type: Neutral
Formula: C20H34O2
SMILES:   OCC1(C2CCC(=C)C(CCC(O)(C=C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3/t16-,17+,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.80155  SlogP: 4.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193851  Sterimol/B1: 2.12649  Sterimol/B2: 4.18391  Sterimol/B3: 5.94507
  Sterimol/B4: 6.19927  Sterimol/L: 15.7715 
 
 Surface and Volume Properties
  Accessible surface: 542.81  Positive charged surface: 376.58  Negative charged surface: 166.23  Volume: 335.875
  Hydrophobic surface: 359.239  Hydrophilic surface: 183.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.