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PUBCHEM-ZINC05817461

 MMsINC code: MMs03396681
Type: Ionized
Formula: C14H19N2O4-
SMILES:   O(C)c1cc(ccc1)CNC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-5-4-6-11(7-10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -2.40965  SlogP: 0.5353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665187  Sterimol/B1: 2.14879  Sterimol/B2: 3.738  Sterimol/B3: 5.11193
  Sterimol/B4: 5.34712  Sterimol/L: 16.1704 
 
 Surface and Volume Properties
  Accessible surface: 540.802  Positive charged surface: 352.964  Negative charged surface: 187.838  Volume: 270.875
  Hydrophobic surface: 367.396  Hydrophilic surface: 173.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03396680
PUBCHEM-ZINC05817461