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PUBCHEM-ZINC05573678

 MMsINC code: MMs03310952
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(NCC(=O)NCC)C
InChI:   InChI=1/C7H14N2O3/c1-3-8-6(10)4-9-5(2)7(11)12/h5,9H,3-4H2,1-2H3,(H,8,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.18031  SlogP: -0.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048098  Sterimol/B1: 2.65564  Sterimol/B2: 3.32808  Sterimol/B3: 3.38759
  Sterimol/B4: 3.94214  Sterimol/L: 14.0363 
 
 Surface and Volume Properties
  Accessible surface: 395.641  Positive charged surface: 279.061  Negative charged surface: 116.58  Volume: 171.875
  Hydrophobic surface: 195.977  Hydrophilic surface: 199.664
 
 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


MMs03310953
PUBCHEM-ZINC05573678