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ACROSORGANICS-ZINC01532731

 MMsINC code: MMs00009071
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.21392  SlogP: -3.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709244  Sterimol/B1: 2.68331  Sterimol/B2: 2.99364  Sterimol/B3: 3.06258
  Sterimol/B4: 4.39155  Sterimol/L: 12.2542 
 
 Surface and Volume Properties
  Accessible surface: 358.474  Positive charged surface: 284.762  Negative charged surface: 73.712  Volume: 151.875
  Hydrophobic surface: 137.009  Hydrophilic surface: 221.465
 
 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:


MMs00009070
ACROSORGANICS-ZINC01532731