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CHEMBRIDGE-ZINC04550911

 MMsINC code: MMs00771383
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1ccc(cc1)CN(C)C
InChI:   InChI=1/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -0.89438  SlogP: 1.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845243  Sterimol/B1: 2.33821  Sterimol/B2: 2.39139  Sterimol/B3: 3.83321
  Sterimol/B4: 5.03324  Sterimol/L: 11.665 
 
 Surface and Volume Properties
  Accessible surface: 356.464  Positive charged surface: 272.924  Negative charged surface: 83.5398  Volume: 164.25
  Hydrophobic surface: 297.683  Hydrophilic surface: 58.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00771384
CHEMBRIDGE-ZINC04550911