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PUBCHEM-ZINC02981083

 MMsINC code: MMs02973294
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCOCC[NH2+]CCCC)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-3-4-8-16-9-10-18-11-12-19-15-7-5-6-14(13-15)17-2/h5-7,13,16H,3-4,8-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.41503  SlogP: 1.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109867  Sterimol/B1: 2.45479  Sterimol/B2: 2.81901  Sterimol/B3: 4.78855
  Sterimol/B4: 9.67836  Sterimol/L: 13.8925 
 
 Surface and Volume Properties
  Accessible surface: 596.859  Positive charged surface: 495.217  Negative charged surface: 101.642  Volume: 292.125
  Hydrophobic surface: 535.973  Hydrophilic surface: 60.886
 
 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:


MMs02973293
PUBCHEM-ZINC02981083