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NCID-ZINC01714347

 MMsINC code: MMs02340592
Type: Neutral
Formula: C13H16ClNO4
SMILES:   Clc1ccc(cc1)C(O)C(NC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H16ClNO4/c1-3-19-13(18)11(15-8(2)16)12(17)9-4-6-10(14)7-5-9/h4-7,11-12,17H,3H2,1-2H3,(H,15,16)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.727 g/mol  logS: -2.8055  SlogP: 1.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106325  Sterimol/B1: 3.14853  Sterimol/B2: 3.52868  Sterimol/B3: 4.36815
  Sterimol/B4: 7.11391  Sterimol/L: 15.5862 
 
 Surface and Volume Properties
  Accessible surface: 521.187  Positive charged surface: 277.158  Negative charged surface: 244.029  Volume: 257.75
  Hydrophobic surface: 399.769  Hydrophilic surface: 121.418
 
 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.