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NCID-ZINC01668558

 MMsINC code: MMs02304651
Type: Neutral
Formula: C14H17Cl2NO4
SMILES:   Clc1ccc(Cl)cc1OCC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C14H17Cl2NO4/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-6-9(15)3-4-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.199 g/mol  logS: -4.63167  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862719  Sterimol/B1: 2.38851  Sterimol/B2: 3.97028  Sterimol/B3: 4.68914
  Sterimol/B4: 7.44212  Sterimol/L: 15.6335 
 
 Surface and Volume Properties
  Accessible surface: 573.247  Positive charged surface: 281.469  Negative charged surface: 291.778  Volume: 289.125
  Hydrophobic surface: 403.855  Hydrophilic surface: 169.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02304652
NCID-ZINC01668558