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PUBCHEM-ZINC05977249

 MMsINC code: MMs03472687
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.56153  SlogP: 1.9584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569976  Sterimol/B1: 2.36448  Sterimol/B2: 3.63289  Sterimol/B3: 3.96904
  Sterimol/B4: 7.11556  Sterimol/L: 18.3288 
 
 Surface and Volume Properties
  Accessible surface: 567.316  Positive charged surface: 422.002  Negative charged surface: 145.314  Volume: 291
  Hydrophobic surface: 435.399  Hydrophilic surface: 131.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.