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PUBCHEM-ZINC03733557

 MMsINC code: MMs03062367
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)=72.4542 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: 0.128329  Sterimol/B1: 2.42937  Sterimol/B2: 3.45194  Sterimol/B3: 5.12032
  Sterimol/B4: 6.31145  Sterimol/L: 13.0171 
 
 Surface and Volume Properties
  Accessible surface: 444.33  Positive charged surface: 363.549  Negative charged surface: 80.7812  Volume: 229.5
  Hydrophobic surface: 397.996  Hydrophilic surface: 46.334
 
 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


MMs03062368
PUBCHEM-ZINC03733557