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NCID-ZINC01602936

 MMsINC code: MMs02255689
Type: Neutral
Formula: C7H14N2O3
SMILES:   O1CCN(NC(OCC)=O)CC1
InChI:   InChI=1/C7H14N2O3/c1-2-12-7(10)8-9-3-5-11-6-4-9/h2-6H2,1H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.23149  SlogP: -0.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182344  Sterimol/B1: 2.05549  Sterimol/B2: 3.49045  Sterimol/B3: 3.65907
  Sterimol/B4: 5.46489  Sterimol/L: 11.3872 
 
 Surface and Volume Properties
  Accessible surface: 390.49  Positive charged surface: 322.078  Negative charged surface: 68.4121  Volume: 168.25
  Hydrophobic surface: 291.772  Hydrophilic surface: 98.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.