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NCID-ZINC05437596

 MMsINC code: MMs02462103
Type: Neutral
Formula: C21H20O8
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(O)C)c1O
InChI:   InChI=1/C21H20O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8-,11-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.29027  SlogP: 1.06877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299671  Sterimol/B1: 2.78319  Sterimol/B2: 3.56042  Sterimol/B3: 3.84122
  Sterimol/B4: 5.93027  Sterimol/L: 16.8844 
 
 Surface and Volume Properties
  Accessible surface: 591.945  Positive charged surface: 415.426  Negative charged surface: 176.519  Volume: 344.125
  Hydrophobic surface: 349.658  Hydrophilic surface: 242.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.