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PUBCHEM-ZINC06412462

 MMsINC code: MMs03715640
Type: Ionized
Formula: C11H27N2O3+
SMILES:   OCC([NH2+]CC([O-])C[NH2+]C(CC)CO)CC
InChI:   InChI=1/C11H25N2O3/c1-3-9(7-14)12-5-11(16)6-13-10(4-2)8-15/h9-15H,3-8H2,1-2H3/q-1/p+2/t9-,10+,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.348 g/mol  logS: 0.4025  SlogP: -2.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901061  Sterimol/B1: 2.39126  Sterimol/B2: 3.06828  Sterimol/B3: 5.1982
  Sterimol/B4: 5.54526  Sterimol/L: 14.0984 
 
 Surface and Volume Properties
  Accessible surface: 516.481  Positive charged surface: 426.481  Negative charged surface: 89.9997  Volume: 253
  Hydrophobic surface: 342.835  Hydrophilic surface: 173.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  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:


MMs03715639
PUBCHEM-ZINC06412462