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NCID-ZINC01648589

 MMsINC code: MMs02288726
Type: Neutral
Formula: C12H13ClN2O5
SMILES:   Clc1ccc(OCC(=O)NC(CC(=O)N)C(O)=O)cc1
InChI:   InChI=1/C12H13ClN2O5/c13-7-1-3-8(4-2-7)20-6-11(17)15-9(12(18)19)5-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.698 g/mol  logS: -2.49844  SlogP: 0.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543467  Sterimol/B1: 2.26013  Sterimol/B2: 3.98627  Sterimol/B3: 4.25828
  Sterimol/B4: 5.52416  Sterimol/L: 16.1349 
 
 Surface and Volume Properties
  Accessible surface: 522.125  Positive charged surface: 278.706  Negative charged surface: 243.419  Volume: 252.375
  Hydrophobic surface: 291.074  Hydrophilic surface: 231.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02288727
NCID-ZINC01648589