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PUBCHEM-ZINC03629811

 MMsINC code: MMs03027010
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(C)c1cc2c([nH]cc2CC(NC(=O)C)C(O)=O)cc1
InChI:   InChI=1/C14H16N2O4/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -1.93596  SlogP: 1.30827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143025  Sterimol/B1: 2.3852  Sterimol/B2: 2.5496  Sterimol/B3: 4.75832
  Sterimol/B4: 8.11485  Sterimol/L: 13.5364 
 
 Surface and Volume Properties
  Accessible surface: 496.934  Positive charged surface: 313.812  Negative charged surface: 179.598  Volume: 257.375
  Hydrophobic surface: 316.073  Hydrophilic surface: 180.861
 
 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


MMs03027011
PUBCHEM-ZINC03629811