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PUBCHEM-ZINC02035176

 MMsINC code: MMs02860916
Type: Ionized
Formula: C14H27N2O4+
SMILES:   O(C(=O)C(N1CC[NH2+]CC1)CC(OCCC)=O)CCC
InChI:   InChI=1/C14H26N2O4/c1-3-9-19-13(17)11-12(14(18)20-10-4-2)16-7-5-15-6-8-16/h12,15H,3-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.38 g/mol  logS: -1.13604  SlogP: -0.4695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561815  Sterimol/B1: 2.81032  Sterimol/B2: 3.25389  Sterimol/B3: 3.822
  Sterimol/B4: 7.24243  Sterimol/L: 15.3625 
 
 Surface and Volume Properties
  Accessible surface: 553.679  Positive charged surface: 440.087  Negative charged surface: 113.592  Volume: 295.5
  Hydrophobic surface: 390.579  Hydrophilic surface: 163.1
 
 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:


MMs02860915
PUBCHEM-ZINC02035176