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ACDBLOCKS-ZINC02559697

 MMsINC code: MMs00000793
Type: Neutral
Formula: C7H9NO3
SMILES:   o1nc(C)c(CC(O)=O)c1C
InChI:   InChI=1/C7H9NO3/c1-4-6(3-7(9)10)5(2)11-8-4/h3H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.68888  SlogP: 0.91851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167616  Sterimol/B1: 2.85143  Sterimol/B2: 3.26613  Sterimol/B3: 3.56182
  Sterimol/B4: 5.86897  Sterimol/L: 9.189 
 
 Surface and Volume Properties
  Accessible surface: 330.226  Positive charged surface: 186.451  Negative charged surface: 143.775  Volume: 142.875
  Hydrophobic surface: 216.821  Hydrophilic surface: 113.405
 
 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


MMs00000794
ACDBLOCKS-ZINC02559697