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PUBCHEM-ZINC03635662

 MMsINC code: MMs03029653
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1ccc(OC)cc1C(CN)C
InChI:   InChI=1/C11H17NO2/c1-8(7-12)10-6-9(13-2)4-5-11(10)14-3/h4-6,8H,7,12H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.4138  SlogP: 1.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203702  Sterimol/B1: 2.32471  Sterimol/B2: 2.43202  Sterimol/B3: 5.82589
  Sterimol/B4: 6.98138  Sterimol/L: 11.1464 
 
 Surface and Volume Properties
  Accessible surface: 426.627  Positive charged surface: 350.715  Negative charged surface: 75.9123  Volume: 205.5
  Hydrophobic surface: 337.135  Hydrophilic surface: 89.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03029654
PUBCHEM-ZINC03635662