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PUBCHEM-ZINC05857424

 MMsINC code: MMs03420456
Type: Neutral
Formula: C6H14N2O2
SMILES:   O(C(=O)C(N)CCN)CC
InChI:   InChI=1/C6H14N2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4,7-8H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.08959  SlogP: -0.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787619  Sterimol/B1: 2.58708  Sterimol/B2: 2.72349  Sterimol/B3: 3.14988
  Sterimol/B4: 5.08983  Sterimol/L: 12.1746 
 
 Surface and Volume Properties
  Accessible surface: 369.788  Positive charged surface: 292.715  Negative charged surface: 77.0733  Volume: 151.375
  Hydrophobic surface: 193.943  Hydrophilic surface: 175.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03420457
PUBCHEM-ZINC05857424