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PUBCHEM-ZINC05842040

 MMsINC code: MMs03411310
Type: Ionized
Formula: C15H34NO3+
SMILES:   OC(CCCCCC([NH+](CCO)CCO)C)CCC
InChI:   InChI=1/C15H33NO3/c1-3-7-15(19)9-6-4-5-8-14(2)16(10-12-17)11-13-18/h14-15,17-19H,3-13H2,1-2H3/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.441 g/mol  logS: -1.55013  SlogP: 0.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813382  Sterimol/B1: 4.36331  Sterimol/B2: 4.57228  Sterimol/B3: 4.60389
  Sterimol/B4: 4.99651  Sterimol/L: 17.2858 
 
 Surface and Volume Properties
  Accessible surface: 596.567  Positive charged surface: 510.057  Negative charged surface: 86.5101  Volume: 314.375
  Hydrophobic surface: 440.461  Hydrophilic surface: 156.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03411309
PUBCHEM-ZINC05842040