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PUBCHEM-ZINC02022940

 MMsINC code: MMs02857094
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1NNCCC1
InChI:   InChI=1/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.57858  SlogP: -0.6724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176934  Sterimol/B1: 2.3523  Sterimol/B2: 2.85317  Sterimol/B3: 2.97831
  Sterimol/B4: 4.49455  Sterimol/L: 9.91567 
 
 Surface and Volume Properties
  Accessible surface: 294.333  Positive charged surface: 209.551  Negative charged surface: 84.7816  Volume: 121
  Hydrophobic surface: 143.807  Hydrophilic surface: 150.526
 
 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


MMs02857095
PUBCHEM-ZINC02022940