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APOLLO-ZINC01761600

 MMsINC code: MMs00050013
Type: Neutral
Formula: C6H6O3
SMILES:   O=C1C(C)C(=O)CC1=O
InChI:   InChI=1/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.97223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -0.69904  SlogP: -0.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189236  Sterimol/B1: 2.51776  Sterimol/B2: 3.46465  Sterimol/B3: 4.02807
  Sterimol/B4: 4.1933  Sterimol/L: 8.14386 
 
 Surface and Volume Properties
  Accessible surface: 281.028  Positive charged surface: 143.08  Negative charged surface: 137.949  Volume: 110.75
  Hydrophobic surface: 121.974  Hydrophilic surface: 159.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00050014
APOLLO-ZINC01761600


MMs00050015
APOLLO-ZINC01761600