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CHEMBLOCK-ZINC00036654

 MMsINC code: MMs00487580
Type: Neutral
Formula: C12H11NO3
SMILES:   OC(=O)CCc1[nH]c2c(cccc2)c1C=O
InChI:   InChI=1/C12H11NO3/c14-7-9-8-3-1-2-4-10(8)13-11(9)5-6-12(15)16/h1-4,7,13H,5-6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -1.7466  SlogP: 1.99757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496972  Sterimol/B1: 2.67716  Sterimol/B2: 3.24551  Sterimol/B3: 4.4849
  Sterimol/B4: 4.62307  Sterimol/L: 13.7407 
 
 Surface and Volume Properties
  Accessible surface: 420.683  Positive charged surface: 239.104  Negative charged surface: 175.735  Volume: 203.125
  Hydrophobic surface: 244.421  Hydrophilic surface: 176.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00487581
CHEMBLOCK-ZINC00036654