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CHEMBRIDGE-ZINC02494289

 MMsINC code: MMs00711187
Type: Neutral
Formula: C15H25NO
SMILES:   O(CCCN(CC)CC)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO/c1-5-16(6-2)10-7-11-17-15-9-8-13(3)12-14(15)4/h8-9,12H,5-7,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.82373  SlogP: 3.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044581  Sterimol/B1: 2.2621  Sterimol/B2: 2.36575  Sterimol/B3: 4.72168
  Sterimol/B4: 6.59803  Sterimol/L: 16.1654 
 
 Surface and Volume Properties
  Accessible surface: 536.835  Positive charged surface: 391.358  Negative charged surface: 145.478  Volume: 268.125
  Hydrophobic surface: 490.865  Hydrophilic surface: 45.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00711188
CHEMBRIDGE-ZINC02494289