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NCID-ZINC01690980

 MMsINC code: MMs02323153
Type: Neutral
Formula: C8H17NO3
SMILES:   OCC(CC)(C(=O)NCC)CO
InChI:   InChI=1/C8H17NO3/c1-3-8(5-10,6-11)7(12)9-4-2/h10-11H,3-6H2,1-2H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.15871  SlogP: -0.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19197  Sterimol/B1: 2.31146  Sterimol/B2: 2.95619  Sterimol/B3: 3.92536
  Sterimol/B4: 7.07351  Sterimol/L: 11.812 
 
 Surface and Volume Properties
  Accessible surface: 387.842  Positive charged surface: 294.397  Negative charged surface: 93.4454  Volume: 178.5
  Hydrophobic surface: 229.806  Hydrophilic surface: 158.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.