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ASINEX-ZINC00173741

 MMsINC code: MMs00084250
Type: Neutral
Formula: C10H10O3
SMILES:   O1CCc2c(cccc2)C1C(O)=O
InChI:   InChI=1/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.68079  SlogP: 1.48047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107987  Sterimol/B1: 2.96105  Sterimol/B2: 3.02571  Sterimol/B3: 3.07733
  Sterimol/B4: 6.98537  Sterimol/L: 9.73424 
 
 Surface and Volume Properties
  Accessible surface: 357.437  Positive charged surface: 222.579  Negative charged surface: 134.858  Volume: 164.875
  Hydrophobic surface: 257.557  Hydrophilic surface: 99.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00084251
ASINEX-ZINC00173741