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AURORAFEINCHEMIE-ZINC00038033

 MMsINC code: MMs00445551
Type: Neutral
Formula: C15H15NO
SMILES:   O=C1NC2=C(CCCC2)C(=C1)c1ccccc1
InChI:   InChI=1/C15H15NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-3,6-7,10H,4-5,8-9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=39.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.40589  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113699  Sterimol/B1: 3.29304  Sterimol/B2: 3.37258  Sterimol/B3: 3.88578
  Sterimol/B4: 6.52027  Sterimol/L: 12.2421 
 
 Surface and Volume Properties
  Accessible surface: 438.798  Positive charged surface: 270.913  Negative charged surface: 167.884  Volume: 227.25
  Hydrophobic surface: 364.548  Hydrophilic surface: 74.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00445552
AURORAFEINCHEMIE-ZINC00038033