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NCID-ZINC05412221

 MMsINC code: MMs02460542
Type: Neutral
Formula: C20H18O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C20H18O9/c21-7-12-16(24)18(26)19(27)20(29-12)28-11-6-2-4-9-14(11)17(25)13-8(15(9)23)3-1-5-10(13)22/h1-6,12,16,18-22,24,26-27H,7H2/t12-,16+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -2.93548  SlogP: -0.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164416  Sterimol/B1: 3.68163  Sterimol/B2: 3.73607  Sterimol/B3: 5.63583
  Sterimol/B4: 7.05967  Sterimol/L: 15.0217 
 
 Surface and Volume Properties
  Accessible surface: 596.484  Positive charged surface: 396.538  Negative charged surface: 199.946  Volume: 340.375
  Hydrophobic surface: 330.121  Hydrophilic surface: 266.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.