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CHEMBRIDGE-ZINC04842625

 MMsINC code: MMs00799957
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1CC[NH+](CC1)CCOc1cc(OC(CC)C)ccc1
InChI:   InChI=1/C16H25NO3/c1-3-14(2)20-16-6-4-5-15(13-16)19-12-9-17-7-10-18-11-8-17/h4-6,13-14H,3,7-12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.50681  SlogP: 1.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123765  Sterimol/B1: 2.60539  Sterimol/B2: 3.22947  Sterimol/B3: 5.63525
  Sterimol/B4: 7.29746  Sterimol/L: 13.9939 
 
 Surface and Volume Properties
  Accessible surface: 579.618  Positive charged surface: 458.479  Negative charged surface: 121.139  Volume: 300.25
  Hydrophobic surface: 501.349  Hydrophilic surface: 78.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00799956
CHEMBRIDGE-ZINC04842625