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NCID-ZINC01628343

 MMsINC code: MMs02274175
Type: Neutral
Formula: C10H8O4
SMILES:   O1C(C(C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C10H8O4/c11-9(12)7-8(14-10(7)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,11,12)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.66777  SlogP: 1.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730811  Sterimol/B1: 2.48866  Sterimol/B2: 3.4499  Sterimol/B3: 3.61951
  Sterimol/B4: 4.50161  Sterimol/L: 12.0852 
 
 Surface and Volume Properties
  Accessible surface: 371.067  Positive charged surface: 155.637  Negative charged surface: 189.449  Volume: 172.125
  Hydrophobic surface: 207.811  Hydrophilic surface: 163.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02274176
NCID-ZINC01628343