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PUBCHEM-ZINC00307756

 MMsINC code: MMs02652313
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7614 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: 0.0597857  Sterimol/B1: 2.4072  Sterimol/B2: 2.81139  Sterimol/B3: 3.19586
  Sterimol/B4: 6.36624  Sterimol/L: 12.7853 
 
 Surface and Volume Properties
  Accessible surface: 383.87  Positive charged surface: 224.844  Negative charged surface: 159.026  Volume: 178.125
  Hydrophobic surface: 169.703  Hydrophilic surface: 214.167
 
 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


MMs02652314
PUBCHEM-ZINC00307756