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PUBCHEM-ZINC02027402

 MMsINC code: MMs02857870
Type: Neutral
Formula: C14H13ClN2O3
SMILES:   Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/N1CCOCC1
InChI:   InChI=1/C14H13ClN2O3/c15-11-3-1-10(2-4-11)13-16-12(14(18)20-13)9-17-5-7-19-8-6-17/h1-4,9H,5-8H2/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.722 g/mol  logS: -3.97952  SlogP: 1.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364865  Sterimol/B1: 2.49409  Sterimol/B2: 3.04685  Sterimol/B3: 3.83331
  Sterimol/B4: 4.87762  Sterimol/L: 17.2106 
 
 Surface and Volume Properties
  Accessible surface: 500.307  Positive charged surface: 302.913  Negative charged surface: 197.395  Volume: 255.25
  Hydrophobic surface: 411.18  Hydrophilic surface: 89.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.