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CHEMBLOCK-ZINC00181215

 MMsINC code: MMs00502070
Type: Neutral
Formula: C10H8O3
SMILES:   O1\C(\C=CC1=O)=C/c1oc(cc1)C
InChI:   InChI=1/C10H8O3/c1-7-2-3-8(12-7)6-9-4-5-10(11)13-9/h2-6H,1H3/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -3.37781  SlogP: 2.04192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094282  Sterimol/B1: 2.09835  Sterimol/B2: 2.51213  Sterimol/B3: 3.00887
  Sterimol/B4: 5.88114  Sterimol/L: 12.0211 
 
 Surface and Volume Properties
  Accessible surface: 381.083  Positive charged surface: 200.068  Negative charged surface: 181.015  Volume: 166.375
  Hydrophobic surface: 311.033  Hydrophilic surface: 70.05
 
 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.