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BACHEM-ZINC04202924

 MMsINC code: MMs00484655
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)C1(N)CCNCC1
InChI:   InChI=1/C6H12N2O2/c7-6(5(9)10)1-3-8-4-2-6/h8H,1-4,7H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.40294  SlogP: -0.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332974  Sterimol/B1: 2.31573  Sterimol/B2: 3.12758  Sterimol/B3: 3.65166
  Sterimol/B4: 4.97974  Sterimol/L: 9.46155 
 
 Surface and Volume Properties
  Accessible surface: 310.156  Positive charged surface: 234.51  Negative charged surface: 75.6459  Volume: 136
  Hydrophobic surface: 156.207  Hydrophilic surface: 153.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.