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MDPI-ZINC04235409

 MMsINC code: MMs02184378
Type: Neutral
Formula: C33H23ClN2O5
SMILES:   Clc1ccc(cc1)C(Nc1cc2c(cc1)C(=O)c1c(cccc1)C2=O)CC(=O)C=1C(=O)
N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C33H23ClN2O5/c1-36-27-9-5-4-8-24(27)32(40)29(33(36)41)28(37)17-26(18-10-12-19(34)13-11-18)35-20-14-15-23-25(16-20)31(39)22-7-3-2-6-21(22)30(23)38/h2-16,26,35,40H,17H2,1H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=150.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.009 g/mol  logS: -8.59925  SlogP: 6.269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565823  Sterimol/B1: 3.23512  Sterimol/B2: 4.87013  Sterimol/B3: 7.39222
  Sterimol/B4: 8.66486  Sterimol/L: 21.3807 
 
 Surface and Volume Properties
  Accessible surface: 830.98  Positive charged surface: 446.294  Negative charged surface: 384.686  Volume: 503.625
  Hydrophobic surface: 681.694  Hydrophilic surface: 149.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.