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AURORAFEINCHEMIE-ZINC02409694

 MMsINC code: MMs00453171
Type: Ionized
Formula: C14H18ClN2O3-
SMILES:   Clc1ccc(cc1)CCNC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C14H19ClN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(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)=16.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.762 g/mol  logS: -3.15503  SlogP: 0.95617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577085  Sterimol/B1: 2.23413  Sterimol/B2: 2.77239  Sterimol/B3: 4.75848
  Sterimol/B4: 5.18736  Sterimol/L: 17.6139 
 
 Surface and Volume Properties
  Accessible surface: 549.051  Positive charged surface: 295.817  Negative charged surface: 253.234  Volume: 279.125
  Hydrophobic surface: 384.984  Hydrophilic surface: 164.067
 
 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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MMs00453170
AURORAFEINCHEMIE-ZINC02409694