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PUBCHEM-ZINC05134526

 MMsINC code: MMs03209508
Type: Neutral
Formula: C8H8O3
SMILES:   O=C1C(=O)C2CC(CC2)C1=O
InChI:   InChI=1/C8H8O3/c9-6-4-1-2-5(3-4)7(10)8(6)11/h4-5H,1-3H2/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.00054  SlogP: 0.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.655809  Sterimol/B1: 2.35491  Sterimol/B2: 3.29084  Sterimol/B3: 4.51979
  Sterimol/B4: 4.76513  Sterimol/L: 7.9699 
 
 Surface and Volume Properties
  Accessible surface: 306.19  Positive charged surface: 162.771  Negative charged surface: 143.419  Volume: 134.25
  Hydrophobic surface: 174.617  Hydrophilic surface: 131.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.