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IBS-ZINC02196638

 MMsINC code: MMs01799044
Type: Neutral
Formula: C28H27N3O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(c2c(n[nH]c2-c2ccccc2O)C1=O)c1ccc(OC)cc
1
InChI:   InChI=1/C28H27N3O5/c1-34-19-11-9-18(10-12-19)27-24-25(20-6-4-5-7-21(20)32)29-30-26(24)28(33)31(27)15-14-17-8-13-22(35-2)23(16-17)36-3/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=182.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -5.91802  SlogP: 4.69147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125217  Sterimol/B1: 2.25341  Sterimol/B2: 2.55984  Sterimol/B3: 7.03498
  Sterimol/B4: 9.90094  Sterimol/L: 18.812 
 
 Surface and Volume Properties
  Accessible surface: 767.599  Positive charged surface: 555.828  Negative charged surface: 211.77  Volume: 462
  Hydrophobic surface: 594.124  Hydrophilic surface: 173.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.