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ENAMINE-ZINC03570145

 MMsINC code: MMs01513444
Type: Neutral
Formula: C12H11NO2
SMILES:   O(C(=O)/C(=C\c1cc(ccc1)C)/C#N)C
InChI:   InChI=1/C12H11NO2/c1-9-4-3-5-10(6-9)7-11(8-13)12(14)15-2/h3-7H,1-2H3/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.13331  SlogP: 2.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953241  Sterimol/B1: 2.40304  Sterimol/B2: 3.92231  Sterimol/B3: 4.10551
  Sterimol/B4: 5.14363  Sterimol/L: 12.551 
 
 Surface and Volume Properties
  Accessible surface: 426.175  Positive charged surface: 273.512  Negative charged surface: 152.663  Volume: 201.25
  Hydrophobic surface: 325.318  Hydrophilic surface: 100.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.