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ASINEX-ZINC00812778

 MMsINC code: MMs00176247
Type: Neutral
Formula: C10H8O3
SMILES:   o1c2c(cc(cc2)C(O)=O)cc1C
InChI:   InChI=1/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -3.113  SlogP: 2.43942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00871006  Sterimol/B1: 2.09877  Sterimol/B2: 2.51211  Sterimol/B3: 3.62501
  Sterimol/B4: 4.38329  Sterimol/L: 12.6619 
 
 Surface and Volume Properties
  Accessible surface: 367.135  Positive charged surface: 198.408  Negative charged surface: 162.912  Volume: 162.75
  Hydrophobic surface: 258.882  Hydrophilic surface: 108.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00176248
ASINEX-ZINC00812778