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IBS-ZINC02128780

 MMsINC code: MMs01792109
Type: Tautomer
Formula: C18H16O5
SMILES:   O\1c2c(ccc(O)c2C)C(=O)/C/1=C/c1ccc(OC)cc1OC
InChI:   InChI=1/C18H16O5/c1-10-14(19)7-6-13-17(20)16(23-18(10)13)8-11-4-5-12(21-2)9-15(11)22-3/h4-9,19H,1-3H3/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.321 g/mol  logS: -4.44777  SlogP: 3.33402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435563  Sterimol/B1: 2.54168  Sterimol/B2: 4.23274  Sterimol/B3: 4.41339
  Sterimol/B4: 6.11717  Sterimol/L: 16.0822 
 
 Surface and Volume Properties
  Accessible surface: 553.175  Positive charged surface: 395.053  Negative charged surface: 158.122  Volume: 289.5
  Hydrophobic surface: 468.423  Hydrophilic surface: 84.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01792108
IBS-ZINC02128780