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ACROSORGANICS-ZINC01532678

 MMsINC code: MMs00009060
Type: Ionized
Formula: C5H13N2O2+
SMILES:   O=C([O-])C([NH3+])CCC[NH3+]
InChI:   InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.171 g/mol  logS: 0.41569  SlogP: -3.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917724  Sterimol/B1: 2.77872  Sterimol/B2: 3.12246  Sterimol/B3: 3.16488
  Sterimol/B4: 4.1942  Sterimol/L: 11.0912 
 
 Surface and Volume Properties
  Accessible surface: 329.584  Positive charged surface: 260.488  Negative charged surface: 69.0963  Volume: 133
  Hydrophobic surface: 106.818  Hydrophilic surface: 222.766
 
 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:


MMs00009059
ACROSORGANICS-ZINC01532678