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PUBCHEM-ZINC05965151

 MMsINC code: MMs03465445
Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1cc2CC(N(C)C)CCc2cc1O
InChI:   InChI=1/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -0.97954  SlogP: 1.51664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532953  Sterimol/B1: 2.24146  Sterimol/B2: 2.57235  Sterimol/B3: 3.42756
  Sterimol/B4: 5.96705  Sterimol/L: 12.9527 
 
 Surface and Volume Properties
  Accessible surface: 419.981  Positive charged surface: 327.361  Negative charged surface: 92.62  Volume: 210
  Hydrophobic surface: 319.008  Hydrophilic surface: 100.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03465446
PUBCHEM-ZINC05965151