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PUBCHEM-ZINC02034324

 MMsINC code: MMs02860575
Type: Neutral
Formula: C12H13ClN2O3
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NCCOC(=O)N
InChI:   InChI=1/C12H13ClN2O3/c13-10-4-1-9(2-5-10)3-6-11(16)15-7-8-18-12(14)17/h1-6H,7-8H2,(H2,14,17)(H,15,16)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.7 g/mol  logS: -3.1265  SlogP: 1.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261566  Sterimol/B1: 2.54749  Sterimol/B2: 3.39224  Sterimol/B3: 3.51394
  Sterimol/B4: 5.12634  Sterimol/L: 16.7368 
 
 Surface and Volume Properties
  Accessible surface: 515.645  Positive charged surface: 280.589  Negative charged surface: 235.055  Volume: 240.75
  Hydrophobic surface: 342.553  Hydrophilic surface: 173.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.