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PUBCHEM-ZINC03733555

 MMsINC code: MMs03062363
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc(OC)ccc1C1NCCC1C
InChI:   InChI=1/C13H19NO2/c1-9-6-7-14-13(9)11-5-4-10(15-2)8-12(11)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.98029  SlogP: 2.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929696  Sterimol/B1: 2.43255  Sterimol/B2: 4.22647  Sterimol/B3: 4.56227
  Sterimol/B4: 5.54687  Sterimol/L: 12.839 
 
 Surface and Volume Properties
  Accessible surface: 453.269  Positive charged surface: 371.759  Negative charged surface: 81.5103  Volume: 232.75
  Hydrophobic surface: 397.755  Hydrophilic surface: 55.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062364
PUBCHEM-ZINC03733555