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PUBCHEM-ZINC05113468

 MMsINC code: MMs03201724
Type: Ionized
Formula: C4H14N2O+2
SMILES:   OC(CC[NH3+])C[NH3+]
InChI:   InChI=1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.169 g/mol  logS: 1.07629  SlogP: -2.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104289  Sterimol/B1: 2.58811  Sterimol/B2: 2.7334  Sterimol/B3: 3.11154
  Sterimol/B4: 3.68028  Sterimol/L: 10.4763 
 
 Surface and Volume Properties
  Accessible surface: 309.152  Positive charged surface: 289.697  Negative charged surface: 19.4553  Volume: 118.625
  Hydrophobic surface: 113.006  Hydrophilic surface: 196.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs03201723
PUBCHEM-ZINC05113468