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CHEMBRIDGE-ZINC04986135

 MMsINC code: MMs00819865
Type: Neutral
Formula: C16H25NO
SMILES:   O(C)c1ccc(cc1)CNC1CCC(CC1)CC
InChI:   InChI=1/C16H25NO/c1-3-13-4-8-15(9-5-13)17-12-14-6-10-16(18-2)11-7-14/h6-7,10-11,13,15,17H,3-5,8-9,12H2,1-2H3/t13-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.67734  SlogP: 4.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106473  Sterimol/B1: 2.48751  Sterimol/B2: 3.67975  Sterimol/B3: 4.00039
  Sterimol/B4: 6.55562  Sterimol/L: 15.9112 
 
 Surface and Volume Properties
  Accessible surface: 516.494  Positive charged surface: 393.403  Negative charged surface: 123.091  Volume: 276.125
  Hydrophobic surface: 472.613  Hydrophilic surface: 43.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00819866
CHEMBRIDGE-ZINC04986135