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BACHEM-ZINC02530785

 MMsINC code: MMs00483489
Type: Neutral
Formula: C7H14N2O3
SMILES:   O(C(=O)C(NC(=O)C(N)C)C)C
InChI:   InChI=1/C7H14N2O3/c1-4(8)6(10)9-5(2)7(11)12-3/h4-5H,8H2,1-3H3,(H,9,10)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.51706  SlogP: -0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665415  Sterimol/B1: 1.969  Sterimol/B2: 2.87329  Sterimol/B3: 2.97741
  Sterimol/B4: 5.71509  Sterimol/L: 12.8633 
 
 Surface and Volume Properties
  Accessible surface: 391.905  Positive charged surface: 288.203  Negative charged surface: 103.702  Volume: 169.625
  Hydrophobic surface: 220.473  Hydrophilic surface: 171.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00483490
BACHEM-ZINC02530785