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NCID-ZINC04983396

 MMsINC code: MMs02423746
Type: Neutral
Formula: C13H17NO2
SMILES:   O(CC)C(=O)\C(=C(\Nc1ccccc1)/C)\C
InChI:   InChI=1/C13H17NO2/c1-4-16-13(15)10(2)11(3)14-12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3/b11-10-

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Potential Energy
Epot(MMFF94)=64.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.5124  SlogP: 2.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970546  Sterimol/B1: 2.91479  Sterimol/B2: 3.26246  Sterimol/B3: 3.83077
  Sterimol/B4: 5.98168  Sterimol/L: 13.8505 
 
 Surface and Volume Properties
  Accessible surface: 469.294  Positive charged surface: 303.386  Negative charged surface: 165.909  Volume: 229.5
  Hydrophobic surface: 408.551  Hydrophilic surface: 60.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02423747
NCID-ZINC04983396