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NCID-ZINC05957036

 MMsINC code: MMs02513678
Type: Neutral
Formula: C10H8O4
SMILES:   O1c2c(CC(C(O)=O)C1=O)cccc2
InChI:   InChI=1/C10H8O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-4,7H,5H2,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -2.07897  SlogP: 0.84887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205222  Sterimol/B1: 3.19503  Sterimol/B2: 3.2752  Sterimol/B3: 4.08803
  Sterimol/B4: 4.68732  Sterimol/L: 10.3952 
 
 Surface and Volume Properties
  Accessible surface: 361.737  Positive charged surface: 191.468  Negative charged surface: 170.269  Volume: 166
  Hydrophobic surface: 218.533  Hydrophilic surface: 143.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02513679
NCID-ZINC05957036