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NCID-ZINC01714343

 MMsINC code: MMs02340588
Type: Neutral
Formula: C13H15Cl2NO4
SMILES:   Clc1cc(Cl)ccc1C(O)C(NC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H15Cl2NO4/c1-3-20-13(19)11(16-7(2)17)12(18)9-5-4-8(14)6-10(9)15/h4-6,11-12,18H,3H2,1-2H3,(H,16,17)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.172 g/mol  logS: -3.53979  SlogP: 2.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126332  Sterimol/B1: 3.246  Sterimol/B2: 3.62583  Sterimol/B3: 4.3041
  Sterimol/B4: 7.13113  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 532.649  Positive charged surface: 256.13  Negative charged surface: 276.519  Volume: 275.75
  Hydrophobic surface: 417.068  Hydrophilic surface: 115.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.