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PUBCHEM-ZINC03651655

 MMsINC code: MMs03034216
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)C(NCC(=O)NCC)CC
InChI:   InChI=1/C8H16N2O3/c1-3-6(8(12)13)10-5-7(11)9-4-2/h6,10H,3-5H2,1-2H3,(H,9,11)(H,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.38208  SlogP: -0.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777721  Sterimol/B1: 2.50433  Sterimol/B2: 2.83199  Sterimol/B3: 3.45584
  Sterimol/B4: 5.00158  Sterimol/L: 13.9288 
 
 Surface and Volume Properties
  Accessible surface: 423.533  Positive charged surface: 294.946  Negative charged surface: 128.587  Volume: 186.375
  Hydrophobic surface: 231.439  Hydrophilic surface: 192.094
 
 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


MMs03034217
PUBCHEM-ZINC03651655