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PUBCHEM-ZINC02047522

 MMsINC code: MMs02865431
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C([O-])CCC([NH3+])CC[NH3+]
InChI:   InChI=1/C6H14N2O2/c7-4-3-5(8)1-2-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.53377  SlogP: -3.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988075  Sterimol/B1: 2.52291  Sterimol/B2: 2.54848  Sterimol/B3: 3.52879
  Sterimol/B4: 4.38864  Sterimol/L: 11.9988 
 
 Surface and Volume Properties
  Accessible surface: 346.214  Positive charged surface: 275.869  Negative charged surface: 70.3451  Volume: 150.25
  Hydrophobic surface: 141.409  Hydrophilic surface: 204.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02865430
PUBCHEM-ZINC02047522