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ENAMINE-ZINC04564683

 MMsINC code: MMs01548255
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(C(C(=O)NC1CC1)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C17H20N2O4/c1-11(16(21)19-14-8-9-14)23-17(22)15(18-12(2)20)10-13-6-4-3-5-7-13/h3-7,10-11,14H,8-9H2,1-2H3,(H,18,20)(H,19,21)/b15-10-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=103.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.57007  SlogP: 1.3739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529143  Sterimol/B1: 2.02086  Sterimol/B2: 3.58233  Sterimol/B3: 5.7655
  Sterimol/B4: 5.91425  Sterimol/L: 17.8846 
 
 Surface and Volume Properties
  Accessible surface: 586.536  Positive charged surface: 348.853  Negative charged surface: 237.684  Volume: 307.625
  Hydrophobic surface: 422.072  Hydrophilic surface: 164.464
 
 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.