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ENAMINE-ZINC03327218

 MMsINC code: MMs01374133
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4342 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: 0.0802481  Sterimol/B1: 2.31432  Sterimol/B2: 2.6828  Sterimol/B3: 4.02075
  Sterimol/B4: 6.63982  Sterimol/L: 15.6878 
 
 Surface and Volume Properties
  Accessible surface: 495.749  Positive charged surface: 342.204  Negative charged surface: 153.544  Volume: 240.5
  Hydrophobic surface: 372.892  Hydrophilic surface: 122.857
 
 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


MMs01374134
ENAMINE-ZINC03327218