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PUBCHEM-ZINC02011627

 MMsINC code: MMs02849628
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cccc(OC)c1CN(C)C
InChI:   InChI=1/C11H17NO2/c1-12(2)8-9-10(13-3)6-5-7-11(9)14-4/h5-7H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.35709  SlogP: 2.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114511  Sterimol/B1: 2.03115  Sterimol/B2: 2.96214  Sterimol/B3: 3.43893
  Sterimol/B4: 8.13769  Sterimol/L: 10.8028 
 
 Surface and Volume Properties
  Accessible surface: 413.08  Positive charged surface: 364.041  Negative charged surface: 49.0387  Volume: 208
  Hydrophobic surface: 402.751  Hydrophilic surface: 10.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02849629
PUBCHEM-ZINC02011627