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AURORAFEINCHEMIE-ZINC00543500

 MMsINC code: MMs00447570
Type: Ionized
Formula: C14H18ClN2O3-
SMILES:   Clc1cc(NC(=O)NC(CC(C)C)C(=O)[O-])ccc1C
InChI:   InChI=1/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-10-5-4-9(3)11(15)7-10/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.762 g/mol  logS: -4.13866  SlogP: 1.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744195  Sterimol/B1: 3.2555  Sterimol/B2: 3.49408  Sterimol/B3: 4.05143
  Sterimol/B4: 6.24286  Sterimol/L: 14.8254 
 
 Surface and Volume Properties
  Accessible surface: 538.969  Positive charged surface: 290.29  Negative charged surface: 248.679  Volume: 280
  Hydrophobic surface: 375.321  Hydrophilic surface: 163.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00447569
AURORAFEINCHEMIE-ZINC00543500