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NCID-ZINC01747070

 MMsINC code: MMs02361046
Type: Neutral
Formula: C7H13NO4
SMILES:   O(C(=O)CNC(OCC)=O)CC
InChI:   InChI=1/C7H13NO4/c1-3-11-6(9)5-8-7(10)12-4-2/h3-5H2,1-2H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.0829213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.90252  SlogP: 0.2956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201248  Sterimol/B1: 2.37481  Sterimol/B2: 2.37571  Sterimol/B3: 3.19185
  Sterimol/B4: 3.36359  Sterimol/L: 15.597 
 
 Surface and Volume Properties
  Accessible surface: 412.973  Positive charged surface: 304.644  Negative charged surface: 108.329  Volume: 167.875
  Hydrophobic surface: 249.187  Hydrophilic surface: 163.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.