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ASINEX-ZINC00139812

 MMsINC code: MMs00081539
Type: Neutral
Formula: C16H20O4
SMILES:   O1C(C2(CCCCC2)C(=O)C(C)(C)C1=O)c1occc1
InChI:   InChI=1/C16H20O4/c1-15(2)13(17)16(8-4-3-5-9-16)12(20-14(15)18)11-7-6-10-19-11/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.332 g/mol  logS: -4.01291  SlogP: 3.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268033  Sterimol/B1: 3.08831  Sterimol/B2: 3.23372  Sterimol/B3: 4.0128
  Sterimol/B4: 6.92541  Sterimol/L: 11.5469 
 
 Surface and Volume Properties
  Accessible surface: 451.316  Positive charged surface: 275.726  Negative charged surface: 175.59  Volume: 261.875
  Hydrophobic surface: 359.343  Hydrophilic surface: 91.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.