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PUBCHEM-ZINC05908196

 MMsINC code: MMs03439751
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1ccccc1CNC(CC)CO
InChI:   InChI=1/C12H19NO2/c1-3-11(9-14)13-8-10-6-4-5-7-12(10)15-2/h4-7,11,13-14H,3,8-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.5022  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926069  Sterimol/B1: 2.5233  Sterimol/B2: 4.12812  Sterimol/B3: 4.54185
  Sterimol/B4: 5.63533  Sterimol/L: 12.9467 
 
 Surface and Volume Properties
  Accessible surface: 458.626  Positive charged surface: 352.733  Negative charged surface: 105.893  Volume: 224.875
  Hydrophobic surface: 375.535  Hydrophilic surface: 83.091
 
 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


MMs03439752
PUBCHEM-ZINC05908196