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PUBCHEM-ZINC02173013

 MMsINC code: MMs02880931
Type: Neutral
Formula: C6H14N2O2
SMILES:   OCCCNC(=O)NCC
InChI:   InChI=1/C6H14N2O2/c1-2-7-6(10)8-4-3-5-9/h9H,2-5H2,1H3,(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.06923  SlogP: -0.3121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289248  Sterimol/B1: 2.22257  Sterimol/B2: 2.37497  Sterimol/B3: 2.37567
  Sterimol/B4: 3.8412  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 373.795  Positive charged surface: 298.16  Negative charged surface: 75.6349  Volume: 151
  Hydrophobic surface: 225.693  Hydrophilic surface: 148.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.