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CHEMBRIDGE-ZINC04700205

 MMsINC code: MMs00777790
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CC)c1ccccc1CNCCOC
InChI:   InChI=1/C12H19NO2/c1-3-15-12-7-5-4-6-11(12)10-13-8-9-14-2/h4-7,13H,3,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0146 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: 0.136404  Sterimol/B1: 2.14795  Sterimol/B2: 3.5504  Sterimol/B3: 3.62512
  Sterimol/B4: 8.92111  Sterimol/L: 12.8077 
 
 Surface and Volume Properties
  Accessible surface: 481.178  Positive charged surface: 374.73  Negative charged surface: 106.449  Volume: 229.375
  Hydrophobic surface: 434.452  Hydrophilic surface: 46.726
 
 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


MMs00777791
CHEMBRIDGE-ZINC04700205