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AURORAFEINCHEMIE-ZINC02431920

 MMsINC code: MMs00453469
Type: Ionized
Formula: C14H19N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(C)c1ccccc1)C(C)C
InChI:   InChI=1/C14H20N2O3/c1-9(2)12(13(17)18)16-14(19)15-10(3)11-7-5-4-6-8-11/h4-10,12H,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.68648  SlogP: 0.9168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119025  Sterimol/B1: 3.01142  Sterimol/B2: 3.36472  Sterimol/B3: 4.3381
  Sterimol/B4: 6.35306  Sterimol/L: 14.2013 
 
 Surface and Volume Properties
  Accessible surface: 508.53  Positive charged surface: 296.966  Negative charged surface: 211.564  Volume: 266.875
  Hydrophobic surface: 339.864  Hydrophilic surface: 168.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00453468
AURORAFEINCHEMIE-ZINC02431920