PHARMEK-ZINC01861458

MMsINC code: MMs02623316

• 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)=67.687 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: 0.0628316
• Sterimol/B1: 2.39173
• Sterimol/B2: 4.6265
• Sterimol/B3: 6.07309
• Sterimol/B4: 10.2869
• Sterimol/L: 21.1712

Surface and Volume Properties

• Accessible surface: 817.896
• Positive charged surface: 447.175
• Negative charged surface: 366.075
• Volume: 470.375
• Hydrophobic surface: 670.797
• Hydrophilic surface: 147.099

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