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ENAMINE-ZINC00443416

 MMsINC code: MMs01230634
Type: Neutral
Formula: C11H8O5
SMILES:   O1c2cc(OCC(O)=O)ccc2C=CC1=O
InChI:   InChI=1/C11H8O5/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8/h1-5H,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.18 g/mol  logS: -2.81722  SlogP: 1.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596488  Sterimol/B1: 2.37419  Sterimol/B2: 2.3759  Sterimol/B3: 2.54786
  Sterimol/B4: 5.31289  Sterimol/L: 14.4322 
 
 Surface and Volume Properties
  Accessible surface: 407.871  Positive charged surface: 216.23  Negative charged surface: 191.641  Volume: 185.875
  Hydrophobic surface: 230.942  Hydrophilic surface: 176.929
 
 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


MMs01230635
ENAMINE-ZINC00443416