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PUBCHEM-ZINC02030861

 MMsINC code: MMs02858885
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(O)=O)C(=O)N
InChI:   InChI=1/C12H14N2O5/c13-11(17)9(6-10(15)16)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,17)(H,14,18)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -1.76415  SlogP: 0.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527913  Sterimol/B1: 2.47442  Sterimol/B2: 4.13868  Sterimol/B3: 4.71634
  Sterimol/B4: 4.96831  Sterimol/L: 14.5477 
 
 Surface and Volume Properties
  Accessible surface: 504.149  Positive charged surface: 295.923  Negative charged surface: 208.227  Volume: 238.25
  Hydrophobic surface: 261.994  Hydrophilic surface: 242.155
 
 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


MMs02858886
PUBCHEM-ZINC02030861