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NCID-ZINC01669279

 MMsINC code: MMs02305410
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1cc(ccc1OC)CC(N)CC
InChI:   InChI=1/C12H19NO2/c1-4-10(13)7-9-5-6-11(14-2)12(8-9)15-3/h5-6,8,10H,4,7,13H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.74101  SlogP: 1.98357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804595  Sterimol/B1: 2.19448  Sterimol/B2: 3.28865  Sterimol/B3: 4.14339
  Sterimol/B4: 6.25122  Sterimol/L: 14.3225 
 
 Surface and Volume Properties
  Accessible surface: 450.808  Positive charged surface: 362.273  Negative charged surface: 88.5346  Volume: 224.25
  Hydrophobic surface: 373.911  Hydrophilic surface: 76.897
 
 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


MMs02305411
NCID-ZINC01669279