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ENAMINE-ZINC04207180

 MMsINC code: MMs01534776
Type: Tautomer
Formula: C15H18N2O3
SMILES:   O(C)c1cc(-n2nc(C)c(CCC(O)=O)c2C)ccc1
InChI:   InChI=1/C15H18N2O3/c1-10-14(7-8-15(18)19)11(2)17(16-10)12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.12874  SlogP: 2.51491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405641  Sterimol/B1: 2.09612  Sterimol/B2: 2.50309  Sterimol/B3: 3.44369
  Sterimol/B4: 7.1767  Sterimol/L: 16.9682 
 
 Surface and Volume Properties
  Accessible surface: 523.516  Positive charged surface: 337.889  Negative charged surface: 185.627  Volume: 267.875
  Hydrophobic surface: 394.624  Hydrophilic surface: 128.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01534775
ENAMINE-ZINC04207180