PHARMEK-ZINC01861460

MMsINC code: MMs02623317

• Type: Neutral
• Formula: C₂₈H₂₄ClN₃O₅
• SMILES: Clc1ccc(OCCCn2cc(c3c2cccc3)\C=C\2/C(=O)N(Cc3occc3)C(=O)N=C/2O)cc1C
• InChI: InChI=1/C28H24ClN3O5/c1-18-14-20(9-10-24(18)29)36-13-5-11-31-16-19(22-7-2-3-8-25(22)31)15-23-26(33)30-28(35)32(27(23)34)17-21-6-4-12-37-21/h2-4,6-10,12,14-16H,5,11,13,17H2,1H3,(H,30,33,35)/b23-15-

Potential Energy
Epot(MMFF94)=66.5055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.969 g/mol
• logS: -7.26778
• SlogP: 6.70032
• Reactive groups: 0

Topological Properties

• Globularity: 0.11063
• Sterimol/B1: 4.41513
• Sterimol/B2: 4.69687
• Sterimol/B3: 6.5545
• Sterimol/B4: 7.58892
• Sterimol/L: 21.3399

Surface and Volume Properties

• Accessible surface: 831.548
• Positive charged surface: 450.65
• Negative charged surface: 375.463
• Volume: 469.625
• Hydrophobic surface: 679.014
• Hydrophilic surface: 152.534

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0