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PUBCHEM-ZINC05171587

 MMsINC code: MMs03220078
Type: Neutral
Formula: C17H21NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-14(15-8-4-2-5-9-15)18-12-16(19)13-20-17-10-6-3-7-11-17/h2-11,14,16,18-19H,12-13H2,1H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.09477  SlogP: 2.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054431  Sterimol/B1: 2.21142  Sterimol/B2: 2.27813  Sterimol/B3: 5.26707
  Sterimol/B4: 5.76363  Sterimol/L: 18.2186 
 
 Surface and Volume Properties
  Accessible surface: 568.021  Positive charged surface: 349.739  Negative charged surface: 218.281  Volume: 285.375
  Hydrophobic surface: 489.122  Hydrophilic surface: 78.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03220079
PUBCHEM-ZINC05171587