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PUBCHEM-ZINC00012345

 MMsINC code: MMs02626499
Type: Ionized
Formula: C5H16N2O+2
SMILES:   OC(CC[NH3+])CC[NH3+]
InChI:   InChI=1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.196 g/mol  logS: 0.87452  SlogP: -2.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785064  Sterimol/B1: 2.48696  Sterimol/B2: 2.57447  Sterimol/B3: 3.02373
  Sterimol/B4: 3.81144  Sterimol/L: 11.8001 
 
 Surface and Volume Properties
  Accessible surface: 338.114  Positive charged surface: 313.984  Negative charged surface: 24.1295  Volume: 135.875
  Hydrophobic surface: 139.757  Hydrophilic surface: 198.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02626498
PUBCHEM-ZINC00012345