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NCID-ZINC05438287

 MMsINC code: MMs02462430
Type: Neutral
Formula: C21H20O8
SMILES:   O(C)C1Cc2c(cc3c(C(=O)c4c(cc(OC)cc4O)C3=O)c2O)C(O)C1(O)C
InChI:   InChI=1/C21H20O8/c1-21(27)14(29-3)7-9-10(20(21)26)6-12-16(18(9)24)19(25)15-11(17(12)23)4-8(28-2)5-13(15)22/h4-6,14,20,22,24,26-27H,7H2,1-3H3/t14-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.43368  SlogP: 1.33277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420187  Sterimol/B1: 1.9742  Sterimol/B2: 3.30171  Sterimol/B3: 5.36141
  Sterimol/B4: 5.59226  Sterimol/L: 18.7891 
 
 Surface and Volume Properties
  Accessible surface: 605.887  Positive charged surface: 434.516  Negative charged surface: 171.371  Volume: 347.875
  Hydrophobic surface: 360.677  Hydrophilic surface: 245.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.