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NCID-ZINC05850414

 MMsINC code: MMs02507732
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-/m1/s1

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Potential Energy
Epot(MMFF94)=144.562 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: 0.150294  Sterimol/B1: 2.91758  Sterimol/B2: 5.26229  Sterimol/B3: 7.57015
  Sterimol/B4: 7.79881  Sterimol/L: 20.2582 
 
 Surface and Volume Properties
  Accessible surface: 832.714  Positive charged surface: 462.669  Negative charged surface: 370.045  Volume: 544.625
  Hydrophobic surface: 692.724  Hydrophilic surface: 139.99
 
 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.