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CHEMBRIDGE-ZINC04845044

 MMsINC code: MMs00801340
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC[NH+](CC)CC)c1cc(OCC)ccc1
InChI:   InChI=1/C14H23NO2/c1-4-15(5-2)10-11-17-14-9-7-8-13(12-14)16-6-3/h7-9,12H,4-6,10-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.34077  SlogP: 1.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594352  Sterimol/B1: 2.51716  Sterimol/B2: 4.30311  Sterimol/B3: 4.91493
  Sterimol/B4: 5.62691  Sterimol/L: 15.6712 
 
 Surface and Volume Properties
  Accessible surface: 535.419  Positive charged surface: 399.516  Negative charged surface: 135.902  Volume: 266.875
  Hydrophobic surface: 444.538  Hydrophilic surface: 90.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00801339
CHEMBRIDGE-ZINC04845044