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CHEMBRIDGE-ZINC02904058

 MMsINC code: MMs00739866
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCCN(CC)CC)c1ccc(cc1)CC
InChI:   InChI=1/C16H27NO/c1-4-15-9-11-16(12-10-15)18-14-8-7-13-17(5-2)6-3/h9-12H,4-8,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.38025  SlogP: 3.74977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385801  Sterimol/B1: 2.51565  Sterimol/B2: 4.38297  Sterimol/B3: 4.40895
  Sterimol/B4: 4.44713  Sterimol/L: 18.078 
 
 Surface and Volume Properties
  Accessible surface: 566.816  Positive charged surface: 418.727  Negative charged surface: 148.089  Volume: 289
  Hydrophobic surface: 492.129  Hydrophilic surface: 74.687
 
 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


MMs00739867
CHEMBRIDGE-ZINC02904058