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PUBCHEM-ZINC02047891

 MMsINC code: MMs02865612
Type: Ionized
Formula: C15H19N2O4-
SMILES:   O=C([O-])c1cc(NC(=O)C(CC)CC)c(NC(=O)C)cc1
InChI:   InChI=1/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.46761  SlogP: 1.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709605  Sterimol/B1: 2.86737  Sterimol/B2: 4.34921  Sterimol/B3: 4.45255
  Sterimol/B4: 8.43173  Sterimol/L: 12.7892 
 
 Surface and Volume Properties
  Accessible surface: 544.451  Positive charged surface: 312.938  Negative charged surface: 231.513  Volume: 282.125
  Hydrophobic surface: 345.418  Hydrophilic surface: 199.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02865611
PUBCHEM-ZINC02047891