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VITASM-ZINC04591488

 MMsINC code: MMs03953305
Type: Neutral
Formula: C17H24N2O4
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.2376  SlogP: 3.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489767  Sterimol/B1: 2.70951  Sterimol/B2: 2.96397  Sterimol/B3: 3.95502
  Sterimol/B4: 10.1611  Sterimol/L: 16.4729 
 
 Surface and Volume Properties
  Accessible surface: 603.556  Positive charged surface: 413.678  Negative charged surface: 189.878  Volume: 316.875
  Hydrophobic surface: 373.267  Hydrophilic surface: 230.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03953306
VITASM-ZINC04591488