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ACROSORGANICS-ZINC01532530

MMsINC code: MMs00009028

Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N)CCCN
InChI:   InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.62736  SlogP: -0.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902102  Sterimol/B1: 2.59073  Sterimol/B2: 3.17203  Sterimol/B3: 3.43724
  Sterimol/B4: 3.55496  Sterimol/L: 10.881 
 
 Surface and Volume Properties
  Accessible surface: 331.611  Positive charged surface: 251.191  Negative charged surface: 80.4197  Volume: 130.875
  Hydrophobic surface: 116.838  Hydrophilic surface: 214.773
 
 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


MMs00009029
ACROSORGANICS-ZINC01532530