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NCID-ZINC05850463

 MMsINC code: MMs02507742
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)=175.671 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: 0.100731  Sterimol/B1: 2.65501  Sterimol/B2: 4.01785  Sterimol/B3: 6.05855
  Sterimol/B4: 9.04874  Sterimol/L: 20.2718 
 
 Surface and Volume Properties
  Accessible surface: 807.592  Positive charged surface: 481.852  Negative charged surface: 325.74  Volume: 542
  Hydrophobic surface: 664.517  Hydrophilic surface: 143.075
 
 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.