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NCID-ZINC05850455

 MMsINC code: MMs02507741
Type: Neutral
Formula: C35H34N2O5
SMILES:   O=C1N(C(=O)C(C(O)c2ccccc2)C)C(C(N1C(=O)C(C(O)c1ccccc1)C)c1cc
ccc1)c1ccccc1
InChI:   InChI=1/C35H34N2O5/c1-23(31(38)27-19-11-5-12-20-27)33(40)36-29(25-15-7-3-8-16-25)30(26-17-9-4-10-18-26)37(35(36)42)34(41)24(2)32(39)28-21-13-6-14-22-28/h3-24,29-32,38-39H,1-2H3/t23-,24+,29-,30+,31-,32-/m0/s1

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Potential Energy
Epot(MMFF94)=187.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.666 g/mol  logS: -7.14971  SlogP: 6.3812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753788  Sterimol/B1: 2.6808  Sterimol/B2: 2.71548  Sterimol/B3: 5.30691
  Sterimol/B4: 7.67384  Sterimol/L: 20.9583 
 
 Surface and Volume Properties
  Accessible surface: 774.998  Positive charged surface: 456.864  Negative charged surface: 318.134  Volume: 540.875
  Hydrophobic surface: 610.727  Hydrophilic surface: 164.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.