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PUBCHEM-ZINC02581409

 MMsINC code: MMs02904000
Type: Neutral
Formula: C12H9NO4
SMILES:   OC(=O)c1nc2c(cc1CC(O)=O)cccc2
InChI:   InChI=1/C12H9NO4/c14-10(15)6-8-5-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-5H,6H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.207 g/mol  logS: -2.12661  SlogP: 1.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539182  Sterimol/B1: 2.92788  Sterimol/B2: 3.13016  Sterimol/B3: 3.3017
  Sterimol/B4: 5.94657  Sterimol/L: 12.4281 
 
 Surface and Volume Properties
  Accessible surface: 417.012  Positive charged surface: 231.202  Negative charged surface: 180.274  Volume: 199.625
  Hydrophobic surface: 226.661  Hydrophilic surface: 190.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02904001
PUBCHEM-ZINC02581409