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PUBCHEM-ZINC05884657

 MMsINC code: MMs03428188
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C(CC)C)C=1NC(=O)C=C(N=1)Cc1ccccc1
InChI:   InChI=1/C15H18N2O2/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=11.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.72778  SlogP: 2.41387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181705  Sterimol/B1: 2.162  Sterimol/B2: 3.18385  Sterimol/B3: 5.43947
  Sterimol/B4: 7.67846  Sterimol/L: 12.8939 
 
 Surface and Volume Properties
  Accessible surface: 507.225  Positive charged surface: 324.808  Negative charged surface: 182.417  Volume: 260.5
  Hydrophobic surface: 372.075  Hydrophilic surface: 135.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.