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IBS-ZINC00082538

 MMsINC code: MMs01729572
Type: Neutral
Formula: C13H17NO2
SMILES:   O(C)c1cc(ccc1OC)C(C(C)C)C#N
InChI:   InChI=1/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -3.13025  SlogP: 2.96698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14384  Sterimol/B1: 3.55985  Sterimol/B2: 3.89056  Sterimol/B3: 5.07241
  Sterimol/B4: 5.94896  Sterimol/L: 12.9143 
 
 Surface and Volume Properties
  Accessible surface: 458.36  Positive charged surface: 329.164  Negative charged surface: 129.196  Volume: 229.125
  Hydrophobic surface: 340.642  Hydrophilic surface: 117.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.