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PUBCHEM-ZINC05697246

 MMsINC code: MMs03351882
Type: Neutral
Formula: C8H11NO3
SMILES:   o1nc(CCC(O)=O)c(C)c1C
InChI:   InChI=1/C8H11NO3/c1-5-6(2)12-9-7(5)3-4-8(10)11/h3-4H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.5708  SlogP: 1.30861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838468  Sterimol/B1: 1.969  Sterimol/B2: 2.73236  Sterimol/B3: 3.07491
  Sterimol/B4: 5.54939  Sterimol/L: 12.3745 
 
 Surface and Volume Properties
  Accessible surface: 366.887  Positive charged surface: 212.149  Negative charged surface: 154.738  Volume: 159.125
  Hydrophobic surface: 243.169  Hydrophilic surface: 123.718
 
 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


MMs03351883
PUBCHEM-ZINC05697246