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NANOSIN-ZINC01515982

 MMsINC code: MMs02198638
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCC(O)=O)c1C
InChI:   InChI=1/C13H12N2O4/c1-8-11(13(18)14-7-10(16)17)12(15-19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.88177  SlogP: 1.46442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678645  Sterimol/B1: 2.55972  Sterimol/B2: 3.28978  Sterimol/B3: 3.75001
  Sterimol/B4: 8.51216  Sterimol/L: 12.6797 
 
 Surface and Volume Properties
  Accessible surface: 474.577  Positive charged surface: 244.425  Negative charged surface: 230.152  Volume: 235.625
  Hydrophobic surface: 305.379  Hydrophilic surface: 169.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02198639
NANOSIN-ZINC01515982