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IBS-ZINC02122633

 MMsINC code: MMs01790548
Type: Neutral
Formula: C20H18O7
SMILES:   O1CC(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)c1ccccc1
InChI:   InChI=1/C20H18O7/c21-15-10-25-20(19(24)18(15)23)26-12-6-7-13-14(11-4-2-1-3-5-11)9-17(22)27-16(13)8-12/h1-9,15,18-21,23-24H,10H2/t15-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -4.16346  SlogP: 0.67239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587764  Sterimol/B1: 2.4704  Sterimol/B2: 3.45747  Sterimol/B3: 3.56434
  Sterimol/B4: 9.01468  Sterimol/L: 15.1651 
 
 Surface and Volume Properties
  Accessible surface: 599.548  Positive charged surface: 368.786  Negative charged surface: 230.762  Volume: 327.625
  Hydrophobic surface: 395.568  Hydrophilic surface: 203.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.