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PUBCHEM-ZINC05975951

 MMsINC code: MMs03471421
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC1C(N)CC(N)CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/t3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.87944  SlogP: -1.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270238  Sterimol/B1: 2.54836  Sterimol/B2: 2.86762  Sterimol/B3: 3.85847
  Sterimol/B4: 5.0123  Sterimol/L: 9.43516 
 
 Surface and Volume Properties
  Accessible surface: 319.922  Positive charged surface: 250.541  Negative charged surface: 69.3804  Volume: 142.625
  Hydrophobic surface: 123.749  Hydrophilic surface: 196.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03471422
PUBCHEM-ZINC05975951