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ASINEX-ZINC00227847

 MMsINC code: MMs00094669
Type: Neutral
Formula: C18H20O3
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CC(=O)C3c2cc1)C
InChI:   InChI=1/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3/t13-,14+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -2.98196  SlogP: 2.99637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112456  Sterimol/B1: 2.95562  Sterimol/B2: 3.31133  Sterimol/B3: 4.34084
  Sterimol/B4: 5.28384  Sterimol/L: 13.6088 
 
 Surface and Volume Properties
  Accessible surface: 465.626  Positive charged surface: 295.282  Negative charged surface: 170.343  Volume: 270.5
  Hydrophobic surface: 340.228  Hydrophilic surface: 125.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.