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ENAMINE-ZINC00265574

 MMsINC code: MMs01227873
Type: Neutral
Formula: C17H15NO3
SMILES:   O=C1C=C(C)C(=NOC(=O)\C=C\c2ccccc2)C(=C1)C
InChI:   InChI=1/C17H15NO3/c1-12-10-15(19)11-13(2)17(12)18-21-16(20)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -4.24467  SlogP: 3.0743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00453286  Sterimol/B1: 1.969  Sterimol/B2: 2.3724  Sterimol/B3: 2.38306
  Sterimol/B4: 7.03003  Sterimol/L: 17.4691 
 
 Surface and Volume Properties
  Accessible surface: 542.65  Positive charged surface: 275.083  Negative charged surface: 267.567  Volume: 277.375
  Hydrophobic surface: 443.758  Hydrophilic surface: 98.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.