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ACROSORGANICS-ZINC02149361

 MMsINC code: MMs00012946
Type: Neutral
Formula: C8H10O4
SMILES:   O1C(CC(=O)C=C1C(O)=O)(C)C
InChI:   InChI=1/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.19514  SlogP: 0.7229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198644  Sterimol/B1: 1.969  Sterimol/B2: 3.44821  Sterimol/B3: 4.61175
  Sterimol/B4: 5.23424  Sterimol/L: 10.4904 
 
 Surface and Volume Properties
  Accessible surface: 348.676  Positive charged surface: 201.356  Negative charged surface: 147.321  Volume: 153.25
  Hydrophobic surface: 160.415  Hydrophilic surface: 188.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00012947
ACROSORGANICS-ZINC02149361