IBS-ZINC02121154

MMsINC code: MMs01790243

• Type: Neutral
• Formula: C₃₂H₂₅ClN₂O₆
• SMILES: Clc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C(CC(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)=C(c1c2)C)C
• InChI: InChI=1/C32H25ClN2O6/c1-16-22-12-24-25(18-7-9-20(33)10-8-18)15-40-29(24)17(2)30(22)41-32(39)23(16)13-28(36)35-27(31(37)38)11-19-14-34-26-6-4-3-5-21(19)26/h3-10,12,14-15,27,34H,11,13H2,1-2H3,(H,35,36)(H,37,38)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=132.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.013 g/mol
• logS: -10.0471
• SlogP: 6.43759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714247
• Sterimol/B1: 4.01998
• Sterimol/B2: 5.11962
• Sterimol/B3: 5.3321
• Sterimol/B4: 7.74166
• Sterimol/L: 20.0405

Surface and Volume Properties

• Accessible surface: 849.642
• Positive charged surface: 446.686
• Negative charged surface: 395.38
• Volume: 513.375
• Hydrophobic surface: 648.438
• Hydrophilic surface: 201.204

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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