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PUBCHEM-ZINC06702475

 MMsINC code: MMs03843337
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CC)c1cc(ccc1)CNCCOC
InChI:   InChI=1/C12H19NO2/c1-3-15-12-6-4-5-11(9-12)10-13-7-8-14-2/h4-6,9,13H,3,7-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.64561  SlogP: 2.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689859  Sterimol/B1: 2.88688  Sterimol/B2: 3.1544  Sterimol/B3: 3.71915
  Sterimol/B4: 6.51157  Sterimol/L: 15.1555 
 
 Surface and Volume Properties
  Accessible surface: 490.835  Positive charged surface: 386.51  Negative charged surface: 104.326  Volume: 228.25
  Hydrophobic surface: 431.962  Hydrophilic surface: 58.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03843338
PUBCHEM-ZINC06702475