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ENAMINE-ZINC03326669

 MMsINC code: MMs01373705
Type: Tautomer
Formula: C15H19NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccccc1C(CC)C
InChI:   InChI=1/C15H19NO3/c1-3-10(2)12-6-4-5-7-13(12)16-9-11(15(18)19)8-14(16)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.97019  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181744  Sterimol/B1: 1.99941  Sterimol/B2: 3.66445  Sterimol/B3: 4.55407
  Sterimol/B4: 9.00935  Sterimol/L: 12.7499 
 
 Surface and Volume Properties
  Accessible surface: 482.203  Positive charged surface: 296.001  Negative charged surface: 186.202  Volume: 260
  Hydrophobic surface: 318.583  Hydrophilic surface: 163.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01373704
ENAMINE-ZINC03326669