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ENAMINE-ZINC03327220

 MMsINC code: MMs01374136
Type: Neutral
Formula: C13H21NO2
SMILES:   OC(CNC(CCc1ccccc1)C)CO
InChI:   InChI=1/C13H21NO2/c1-11(14-9-13(16)10-15)7-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.31075  SlogP: 0.95047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077465  Sterimol/B1: 2.30701  Sterimol/B2: 2.71024  Sterimol/B3: 4.05315
  Sterimol/B4: 6.69681  Sterimol/L: 15.6059 
 
 Surface and Volume Properties
  Accessible surface: 489.957  Positive charged surface: 337.179  Negative charged surface: 152.778  Volume: 240.625
  Hydrophobic surface: 366.869  Hydrophilic surface: 123.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01374137
ENAMINE-ZINC03327220