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PUBCHEM-ZINC05829397

 MMsINC code: MMs03404546
Type: Neutral
Formula: C5H12N2O-2
SMILES:   OC(CC[NH-])CC[NH-]
InChI:   InChI=1/C5H12N2O/c6-3-1-5(8)2-4-7/h5-8H,1-4H2/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: 0.77696  SlogP: -0.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100614  Sterimol/B1: 2.54677  Sterimol/B2: 2.56704  Sterimol/B3: 3.20492
  Sterimol/B4: 3.84391  Sterimol/L: 11.6769 
 
 Surface and Volume Properties
  Accessible surface: 318.378  Positive charged surface: 219.293  Negative charged surface: 99.0855  Volume: 124.375
  Hydrophobic surface: 164.115  Hydrophilic surface: 154.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.