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ENAMINE-ZINC03345164

 MMsINC code: MMs01385761
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)/C(=C/c1ccc(cc1)C(C)C)/C#N
InChI:   InChI=1/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7+

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Potential Energy
Epot(MMFF94)=49.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.75142  SlogP: 2.80158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064204  Sterimol/B1: 2.49397  Sterimol/B2: 3.51169  Sterimol/B3: 4.4811
  Sterimol/B4: 4.81895  Sterimol/L: 14.4182 
 
 Surface and Volume Properties
  Accessible surface: 442.846  Positive charged surface: 254.827  Negative charged surface: 188.019  Volume: 217.875
  Hydrophobic surface: 247.688  Hydrophilic surface: 195.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01385762
ENAMINE-ZINC03345164