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ASINEX-ZINC00078179

 MMsINC code: MMs00070612
Type: Neutral
Formula: C10H10O2
SMILES:   o1cccc1\C=C\C(=O)C1CC1
InChI:   InChI=1/C10H10O2/c11-10(8-3-4-8)6-5-9-2-1-7-12-9/h1-2,5-8H,3-4H2/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.25604  SlogP: 2.2719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317966  Sterimol/B1: 2.75837  Sterimol/B2: 2.9206  Sterimol/B3: 3.49027
  Sterimol/B4: 3.65113  Sterimol/L: 13.0493 
 
 Surface and Volume Properties
  Accessible surface: 380.552  Positive charged surface: 199.218  Negative charged surface: 181.334  Volume: 168.625
  Hydrophobic surface: 303.083  Hydrophilic surface: 77.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.