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CHEMBRIDGE-ZINC04987641

 MMsINC code: MMs00820468
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+]1CCCCC1
InChI:   InChI=1/C15H23NO3/c1-17-13-8-7-12(14(18-2)15(13)19-3)11-16-9-5-4-6-10-16/h7-8H,4-6,9-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.13723  SlogP: 1.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167208  Sterimol/B1: 2.2538  Sterimol/B2: 3.49609  Sterimol/B3: 4.24582
  Sterimol/B4: 7.13583  Sterimol/L: 14.3967 
 
 Surface and Volume Properties
  Accessible surface: 522.465  Positive charged surface: 461.578  Negative charged surface: 60.8874  Volume: 278.875
  Hydrophobic surface: 492.298  Hydrophilic surface: 30.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00820467
CHEMBRIDGE-ZINC04987641