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ENAMINE-ZINC05413244

 MMsINC code: MMs01610234
Type: Neutral
Formula: C16H25NO2
SMILES:   O(Cc1ccccc1)CC(O)CN1CCCCC1C
InChI:   InChI=1/C16H25NO2/c1-14-7-5-6-10-17(14)11-16(18)13-19-12-15-8-3-2-4-9-15/h2-4,8-9,14,16,18H,5-7,10-13H2,1H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.27779  SlogP: 2.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058918  Sterimol/B1: 1.969  Sterimol/B2: 3.53964  Sterimol/B3: 3.60874
  Sterimol/B4: 6.81286  Sterimol/L: 16.7 
 
 Surface and Volume Properties
  Accessible surface: 549.617  Positive charged surface: 395.812  Negative charged surface: 153.805  Volume: 281.25
  Hydrophobic surface: 480.957  Hydrophilic surface: 68.66
 
 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


MMs01610235
ENAMINE-ZINC05413244