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APOLLO-ZINC00084547

 MMsINC code: MMs00042506
Type: Neutral
Formula: C12H10O5
SMILES:   O1c2c(C=C(C(O)=O)C1=O)cccc2OCC
InChI:   InChI=1/C12H10O5/c1-2-16-9-5-3-4-7-6-8(11(13)14)12(15)17-10(7)9/h3-6H,2H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -3.15402  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147147  Sterimol/B1: 2.42625  Sterimol/B2: 2.5291  Sterimol/B3: 2.58244
  Sterimol/B4: 6.84458  Sterimol/L: 13.8198 
 
 Surface and Volume Properties
  Accessible surface: 433.334  Positive charged surface: 258.281  Negative charged surface: 175.053  Volume: 206.25
  Hydrophobic surface: 252.742  Hydrophilic surface: 180.592
 
 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


MMs00042507
APOLLO-ZINC00084547