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PUBCHEM-ZINC00307758

 MMsINC code: MMs02652315
Type: Neutral
Formula: C10H9NO4
SMILES:   Oc1cc2c(cc1)C(NC2=O)CC(O)=O
InChI:   InChI=1/C10H9NO4/c12-5-1-2-6-7(3-5)10(15)11-8(6)4-9(13)14/h1-3,8,12H,4H2,(H,11,15)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.16922  SlogP: 0.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494153  Sterimol/B1: 2.4151  Sterimol/B2: 2.97425  Sterimol/B3: 3.01786
  Sterimol/B4: 6.39388  Sterimol/L: 12.8986 
 
 Surface and Volume Properties
  Accessible surface: 384.22  Positive charged surface: 225.544  Negative charged surface: 158.676  Volume: 178.375
  Hydrophobic surface: 168.99  Hydrophilic surface: 215.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02652316
PUBCHEM-ZINC00307758