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ENAMINE-ZINC04206348

 MMsINC code: MMs01534151
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)CCCCCNC(=O)N
InChI:   InChI=1/C7H14N2O3/c8-7(12)9-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)(H3,8,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.19339  SlogP: 0.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252735  Sterimol/B1: 2.37503  Sterimol/B2: 2.37607  Sterimol/B3: 2.71094
  Sterimol/B4: 3.84606  Sterimol/L: 15.2187 
 
 Surface and Volume Properties
  Accessible surface: 395.838  Positive charged surface: 287.47  Negative charged surface: 108.367  Volume: 167
  Hydrophobic surface: 164.238  Hydrophilic surface: 231.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01534152
ENAMINE-ZINC04206348