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NCID-ZINC04775628

 MMsINC code: MMs02404154
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(CN(O)C(=O)C)(C)C
InChI:   InChI=1/C6H13NO3/c1-5(8)7(10)4-6(2,3)9/h9-10H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.02574  SlogP: -0.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180831  Sterimol/B1: 3.06083  Sterimol/B2: 3.25541  Sterimol/B3: 3.40244
  Sterimol/B4: 4.36297  Sterimol/L: 10.1378 
 
 Surface and Volume Properties
  Accessible surface: 326.898  Positive charged surface: 223.746  Negative charged surface: 103.152  Volume: 145.25
  Hydrophobic surface: 192.637  Hydrophilic surface: 134.261
 
 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.