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MDPI-ZINC03850097

 MMsINC code: MMs02182582
Type: Neutral
Formula: C10H10O5
SMILES:   O(C)c1cc(C(O)=O)c(cc1)C(OC)=O
InChI:   InChI=1/C10H10O5/c1-14-6-3-4-7(10(13)15-2)8(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.185 g/mol  logS: -1.78639  SlogP: 1.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251146  Sterimol/B1: 2.45184  Sterimol/B2: 2.82171  Sterimol/B3: 3.34828
  Sterimol/B4: 6.24527  Sterimol/L: 12.8517 
 
 Surface and Volume Properties
  Accessible surface: 411.756  Positive charged surface: 293.352  Negative charged surface: 118.404  Volume: 186.5
  Hydrophobic surface: 286.428  Hydrophilic surface: 125.328
 
 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


MMs02182583
MDPI-ZINC03850097