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PUBCHEM-ZINC06613640

 MMsINC code: MMs03818715
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC1CC(N)C(N)CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/t3-,4+,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7793 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: 0.353211  Sterimol/B1: 2.53386  Sterimol/B2: 2.56431  Sterimol/B3: 4.0928
  Sterimol/B4: 5.20773  Sterimol/L: 9.02093 
 
 Surface and Volume Properties
  Accessible surface: 316.255  Positive charged surface: 258.028  Negative charged surface: 58.2273  Volume: 141
  Hydrophobic surface: 139.874  Hydrophilic surface: 176.381
 
 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


MMs03818716
PUBCHEM-ZINC06613640