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ENAMINE-ZINC03261550

 MMsINC code: MMs01337053
Type: Neutral
Formula: C10H8N2O4
SMILES:   O=C1N(NC(=O)c2c1cccc2)CC(O)=O
InChI:   InChI=1/C10H8N2O4/c13-8(14)5-12-10(16)7-4-2-1-3-6(7)9(15)11-12/h1-4H,5H2,(H,11,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -1.82775  SlogP: -0.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583496  Sterimol/B1: 3.08556  Sterimol/B2: 3.1  Sterimol/B3: 4.13467
  Sterimol/B4: 4.71466  Sterimol/L: 12.7113 
 
 Surface and Volume Properties
  Accessible surface: 392.653  Positive charged surface: 216.356  Negative charged surface: 176.296  Volume: 184.125
  Hydrophobic surface: 193.431  Hydrophilic surface: 199.222
 
 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


MMs01337054
ENAMINE-ZINC03261550