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AURORAFEINCHEMIE-ZINC05195469

 MMsINC code: MMs00472725
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(C)c1ccc(NC(=O)NC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)14-9-4-6-10(19-3)7-5-9/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.20516  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878646  Sterimol/B1: 2.54086  Sterimol/B2: 2.58723  Sterimol/B3: 4.92703
  Sterimol/B4: 5.16487  Sterimol/L: 16.4087 
 
 Surface and Volume Properties
  Accessible surface: 497.756  Positive charged surface: 337.332  Negative charged surface: 160.424  Volume: 251.125
  Hydrophobic surface: 324.222  Hydrophilic surface: 173.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00472726
AURORAFEINCHEMIE-ZINC05195469