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ACROSORGANICS-ZINC01587409

 MMsINC code: MMs00009597
Type: Ionized
Formula: C4H14N2O+2
SMILES:   O(CC[NH3+])CC[NH3+]
InChI:   InChI=1/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.169 g/mol  logS: 0.93288  SlogP: -2.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15153  Sterimol/B1: 2.28454  Sterimol/B2: 2.85864  Sterimol/B3: 3.06626
  Sterimol/B4: 3.57271  Sterimol/L: 9.42437 
 
 Surface and Volume Properties
  Accessible surface: 317.809  Positive charged surface: 316.18  Negative charged surface: 1.62905  Volume: 120.375
  Hydrophobic surface: 159.444  Hydrophilic surface: 158.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00009596
ACROSORGANICS-ZINC01587409