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NCID-ZINC01575142

 MMsINC code: MMs02234064
Type: Neutral
Formula: C22H24O7
SMILES:   O1CC(Cc2cc3OCOc3cc2)C(Cc2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.427 g/mol  logS: -3.74534  SlogP: 3.01544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358487  Sterimol/B1: 2.39149  Sterimol/B2: 2.79274  Sterimol/B3: 4.16402
  Sterimol/B4: 9.32043  Sterimol/L: 20.1724 
 
 Surface and Volume Properties
  Accessible surface: 663.018  Positive charged surface: 507.685  Negative charged surface: 155.333  Volume: 373
  Hydrophobic surface: 541.481  Hydrophilic surface: 121.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.