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ENAMINE-ZINC06593422

 MMsINC code: MMs01682256
Type: Neutral
Formula: C12H11ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)N\N=C(\CCC(O)=O)/C(O)=O
InChI:   InChI=1/C12H11ClN2O5/c13-8-3-1-7(2-4-8)11(18)15-14-9(12(19)20)5-6-10(16)17/h1-4H,5-6H2,(H,15,18)(H,16,17)(H,19,20)/b14-9-

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Potential Energy
Epot(MMFF94)=66.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.682 g/mol  logS: -2.55886  SlogP: 1.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218277  Sterimol/B1: 2.54337  Sterimol/B2: 2.76832  Sterimol/B3: 3.19407
  Sterimol/B4: 5.80484  Sterimol/L: 17.8298 
 
 Surface and Volume Properties
  Accessible surface: 512.532  Positive charged surface: 246.044  Negative charged surface: 266.488  Volume: 246.625
  Hydrophobic surface: 274.642  Hydrophilic surface: 237.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01682257
ENAMINE-ZINC06593422