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CHEMDIV-ZINC03882352

 MMsINC code: MMs00917017
Type: Neutral
Formula: C15H14O5
SMILES:   O1c2c(C3=C(CCC3)C1=O)ccc(OCC(O)=O)c2C
InChI:   InChI=1/C15H14O5/c1-8-12(19-7-13(16)17)6-5-10-9-3-2-4-11(9)15(18)20-14(8)10/h5-6H,2-4,7H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.272 g/mol  logS: -3.73822  SlogP: 2.31492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192423  Sterimol/B1: 2.17539  Sterimol/B2: 2.64301  Sterimol/B3: 2.8367
  Sterimol/B4: 6.51979  Sterimol/L: 15.4951 
 
 Surface and Volume Properties
  Accessible surface: 488.562  Positive charged surface: 313.105  Negative charged surface: 175.458  Volume: 247.875
  Hydrophobic surface: 327.235  Hydrophilic surface: 161.327
 
 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


MMs00917018
CHEMDIV-ZINC03882352