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AURORAFEINCHEMIE-ZINC05156216

 MMsINC code: MMs00472457
Type: Ionized
Formula: C12H15N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C12H16N2O3/c1-8(10-6-4-3-5-7-10)13-12(17)14-9(2)11(15)16/h3-9H,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.23799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.263 g/mol  logS: -2.28294  SlogP: 0.2807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130709  Sterimol/B1: 2.06636  Sterimol/B2: 3.3405  Sterimol/B3: 4.34961
  Sterimol/B4: 6.42351  Sterimol/L: 14.2975 
 
 Surface and Volume Properties
  Accessible surface: 476.618  Positive charged surface: 268.651  Negative charged surface: 207.966  Volume: 228.375
  Hydrophobic surface: 304.094  Hydrophilic surface: 172.524
 
 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:


MMs00472456
AURORAFEINCHEMIE-ZINC05156216