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PUBCHEM-ZINC05973674

 MMsINC code: MMs03469280
Type: Ionized
Formula: C13H30NO3+
SMILES:   O(C(OCCCC)C([NH2+]CCO)C)CCCC
InChI:   InChI=1/C13H29NO3/c1-4-6-10-16-13(17-11-7-5-2)12(3)14-8-9-15/h12-15H,4-11H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -1.71217  SlogP: 0.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688939  Sterimol/B1: 2.38254  Sterimol/B2: 2.89653  Sterimol/B3: 3.5458
  Sterimol/B4: 10.5908  Sterimol/L: 15.1604 
 
 Surface and Volume Properties
  Accessible surface: 565.296  Positive charged surface: 469.715  Negative charged surface: 95.5807  Volume: 282.75
  Hydrophobic surface: 443.329  Hydrophilic surface: 121.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03469279
PUBCHEM-ZINC05973674