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CHEMBRIDGE-ZINC00474940

 MMsINC code: MMs00628678
Type: Neutral
Formula: C12H11NO4
SMILES:   O=C1N(CCC)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C12H11NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6H,2,5H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.43311  SlogP: 1.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319828  Sterimol/B1: 2.45559  Sterimol/B2: 3.24275  Sterimol/B3: 3.59469
  Sterimol/B4: 4.58443  Sterimol/L: 14.7935 
 
 Surface and Volume Properties
  Accessible surface: 434.22  Positive charged surface: 251.615  Negative charged surface: 182.606  Volume: 212
  Hydrophobic surface: 240.327  Hydrophilic surface: 193.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00628679
CHEMBRIDGE-ZINC00474940