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PUBCHEM-ZINC03871491

 MMsINC code: MMs03080491
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N)(CCCN)C
InChI:   InChI=1/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.30015  SlogP: -0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153389  Sterimol/B1: 2.05781  Sterimol/B2: 2.56591  Sterimol/B3: 4.13824
  Sterimol/B4: 4.68339  Sterimol/L: 11.5275 
 
 Surface and Volume Properties
  Accessible surface: 345.034  Positive charged surface: 258.424  Negative charged surface: 86.6099  Volume: 147.875
  Hydrophobic surface: 131.131  Hydrophilic surface: 213.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03080492
PUBCHEM-ZINC03871491