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NCID-ZINC01620489

 MMsINC code: MMs02268666
Type: Neutral
Formula: C18H14O5
SMILES:   O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1ccc(O)cc1
InChI:   InChI=1/C18H14O5/c1-9-7-13-14(20)8-15(11-3-5-12(19)6-4-11)23-17(13)16(10(9)2)18(21)22/h3-8,19H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -5.10378  SlogP: 3.32344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132259  Sterimol/B1: 2.73553  Sterimol/B2: 3.00431  Sterimol/B3: 4.29426
  Sterimol/B4: 6.39049  Sterimol/L: 15.6286 
 
 Surface and Volume Properties
  Accessible surface: 530.371  Positive charged surface: 278.327  Negative charged surface: 252.044  Volume: 279
  Hydrophobic surface: 355.87  Hydrophilic surface: 174.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02268667
NCID-ZINC01620489