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NCID-ZINC04974269

 MMsINC code: MMs02422259
Type: Neutral
Formula: C28H26N2O6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1N1C=CC(=O)NC1=
O
InChI:   InChI=1/C28H26N2O6/c31-23-16-17-30(27(34)29-23)26-25(33)24(32)22(36-26)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32-33H,18H2,(H,29,31,34)/t22-,24+,25+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=175.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.524 g/mol  logS: -5.52053  SlogP: 2.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242947  Sterimol/B1: 2.39006  Sterimol/B2: 4.31871  Sterimol/B3: 6.95136
  Sterimol/B4: 9.16769  Sterimol/L: 15.9778 
 
 Surface and Volume Properties
  Accessible surface: 730.1  Positive charged surface: 443.655  Negative charged surface: 286.445  Volume: 447.75
  Hydrophobic surface: 566.955  Hydrophilic surface: 163.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.