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NCID-ZINC01604394

 MMsINC code: MMs02256889
Type: Neutral
Formula: C7H16N2O3
SMILES:   O(CC)CNC(=O)NCOCC
InChI:   InChI=1/C7H16N2O3/c1-3-11-5-8-7(10)9-6-12-4-2/h3-6H2,1-2H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.216 g/mol  logS: 0.04497  SlogP: 0.2736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544219  Sterimol/B1: 2.5825  Sterimol/B2: 2.88515  Sterimol/B3: 3.67408
  Sterimol/B4: 4.36808  Sterimol/L: 14.4964 
 
 Surface and Volume Properties
  Accessible surface: 427.072  Positive charged surface: 336.616  Negative charged surface: 90.4564  Volume: 177.75
  Hydrophobic surface: 266.178  Hydrophilic surface: 160.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.