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VITASM-ZINC04591488

 MMsINC code: MMs03953306
Type: Ionized
Formula: C17H23N2O4-
SMILES:   O=C([O-])c1cc(NC(=O)CC(C)C)c(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C17H24N2O4/c1-10(2)7-15(20)18-13-6-5-12(17(22)23)9-14(13)19-16(21)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.49805  SlogP: 2.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639579  Sterimol/B1: 2.56959  Sterimol/B2: 2.96115  Sterimol/B3: 4.36925
  Sterimol/B4: 10.7987  Sterimol/L: 14.8648 
 
 Surface and Volume Properties
  Accessible surface: 609.182  Positive charged surface: 379.092  Negative charged surface: 230.09  Volume: 318.625
  Hydrophobic surface: 381.015  Hydrophilic surface: 228.167
 
 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:


MMs03953305
VITASM-ZINC04591488