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PUBCHEM-ZINC06069027

 MMsINC code: MMs03521943
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1c(C)c(OC)ccc1CC(N)C
InChI:   InChI=1/C12H19NO2/c1-8(13)7-10-5-6-11(14-3)9(2)12(10)15-4/h5-6,8H,7,13H2,1-4H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.69971  SlogP: 1.90189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106067  Sterimol/B1: 2.11235  Sterimol/B2: 3.18804  Sterimol/B3: 3.98269
  Sterimol/B4: 6.09281  Sterimol/L: 13.1088 
 
 Surface and Volume Properties
  Accessible surface: 440.939  Positive charged surface: 350.596  Negative charged surface: 90.3428  Volume: 225.5
  Hydrophobic surface: 365.073  Hydrophilic surface: 75.866
 
 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


MMs03521944
PUBCHEM-ZINC06069027