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NCID-ZINC05492520

 MMsINC code: MMs02466003
Type: Neutral
Formula: C31H28O7
SMILES:   O1c2c(c(O)c(C)c(O)c2C(c2c(O)c(C)c(OC)cc2O)c2ccccc2)C(=O)CC1c
1ccccc1
InChI:   InChI=1/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-30(36)17(2)29(35)26-21(33)15-23(38-31(26)27)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.558 g/mol  logS: -5.90774  SlogP: 6.11664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2261  Sterimol/B1: 1.969  Sterimol/B2: 4.08011  Sterimol/B3: 7.63397
  Sterimol/B4: 8.15922  Sterimol/L: 16.1071 
 
 Surface and Volume Properties
  Accessible surface: 695.388  Positive charged surface: 481.353  Negative charged surface: 214.035  Volume: 467
  Hydrophobic surface: 546.733  Hydrophilic surface: 148.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.