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ASINEX-ZINC02528906

 MMsINC code: MMs00274404
Type: Neutral
Formula: C8H11NO3
SMILES:   o1nc(CC)c(C(O)=O)c1CC
InChI:   InChI=1/C8H11NO3/c1-3-5-7(8(10)11)6(4-2)12-9-5/h3-4H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.03095  SlogP: 1.49754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114464  Sterimol/B1: 2.569  Sterimol/B2: 3.61363  Sterimol/B3: 3.74062
  Sterimol/B4: 4.87019  Sterimol/L: 11.7001 
 
 Surface and Volume Properties
  Accessible surface: 363.334  Positive charged surface: 226.574  Negative charged surface: 136.761  Volume: 161.875
  Hydrophobic surface: 214.004  Hydrophilic surface: 149.33
 
 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


MMs00274405
ASINEX-ZINC02528906