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PUBCHEM-ZINC06529579

 MMsINC code: MMs03785148
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(Cc1ccccc1)C(=O)NC(N)C(O)=O
InChI:   InChI=1/C10H12N2O4/c11-8(9(13)14)12-10(15)16-6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,15)(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -1.17576  SlogP: 0.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578632  Sterimol/B1: 2.42586  Sterimol/B2: 3.56356  Sterimol/B3: 3.87102
  Sterimol/B4: 4.18309  Sterimol/L: 14.8456 
 
 Surface and Volume Properties
  Accessible surface: 453.733  Positive charged surface: 269.059  Negative charged surface: 184.674  Volume: 203.25
  Hydrophobic surface: 232.52  Hydrophilic surface: 221.213
 
 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


MMs03785149
PUBCHEM-ZINC06529579