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PUBCHEM-ZINC05573412

 MMsINC code: MMs03310866
Type: Neutral
Formula: C12H19NO2
SMILES:   OC(CN(CCO)CC)c1ccccc1
InChI:   InChI=1/C12H19NO2/c1-2-13(8-9-14)10-12(15)11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.17846  SlogP: 1.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802741  Sterimol/B1: 2.47252  Sterimol/B2: 2.48  Sterimol/B3: 4.08913
  Sterimol/B4: 5.71184  Sterimol/L: 13.9435 
 
 Surface and Volume Properties
  Accessible surface: 436.793  Positive charged surface: 313.534  Negative charged surface: 123.259  Volume: 223.25
  Hydrophobic surface: 340.951  Hydrophilic surface: 95.842
 
 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


MMs03310867
PUBCHEM-ZINC05573412