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IBS-ZINC02228744

 MMsINC code: MMs01809528
Type: Neutral
Formula: C25H27N3O6
SMILES:   O1CCCC1CN1C(c2c(n[nH]c2-c2ccccc2O)C1=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C25H27N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-5,8-9,11-12,15,23,29H,6-7,10,13H2,1-3H3,(H,26,27)/t15-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=176.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -4.78367  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278868  Sterimol/B1: 2.12674  Sterimol/B2: 4.60829  Sterimol/B3: 8.09224
  Sterimol/B4: 8.21179  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 691.732  Positive charged surface: 537.013  Negative charged surface: 154.719  Volume: 431.625
  Hydrophobic surface: 529.91  Hydrophilic surface: 161.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.