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CHEMBRIDGE-ZINC04845296

 MMsINC code: MMs00801660
Type: Ionized
Formula: C16H26NO+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H25NO/c1-3-14(2)15-6-8-16(9-7-15)18-13-12-17-10-4-5-11-17/h6-9,14H,3-5,10-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -3.88072  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606052  Sterimol/B1: 3.35295  Sterimol/B2: 3.44878  Sterimol/B3: 3.80588
  Sterimol/B4: 4.27778  Sterimol/L: 17.1464 
 
 Surface and Volume Properties
  Accessible surface: 546.076  Positive charged surface: 426.284  Negative charged surface: 119.792  Volume: 285.125
  Hydrophobic surface: 481.345  Hydrophilic surface: 64.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00801659
CHEMBRIDGE-ZINC04845296