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ASINEX-ZINC00320894

 MMsINC code: MMs00118325
Type: Neutral
Formula: C9H11NO3
SMILES:   O(C(=O)c1c[nH]c(C)c1C=O)CC
InChI:   InChI=1/C9H11NO3/c1-3-13-9(12)7-4-10-6(2)8(7)5-11/h4-5,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.85654  SlogP: 1.31232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198079  Sterimol/B1: 2.37982  Sterimol/B2: 2.50691  Sterimol/B3: 3.30669
  Sterimol/B4: 5.02965  Sterimol/L: 13.0029 
 
 Surface and Volume Properties
  Accessible surface: 392.378  Positive charged surface: 261.397  Negative charged surface: 130.98  Volume: 174.5
  Hydrophobic surface: 229.164  Hydrophilic surface: 163.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.