ENAMINE-ZINC03244889

MMsINC code: MMs01327020

• Type: Neutral
• Formula: C₂₇H₂₆ClN₃O₅
• SMILES: Clc1ccc(cc1)C(=O)NC(CC(=O)N)C(OC(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)=O
• InChI: InChI=1/C27H26ClN3O5/c1-16-12-17(2)14-21(13-16)30-26(34)24(18-6-4-3-5-7-18)36-27(35)22(15-23(29)32)31-25(33)19-8-10-20(28)11-9-19/h3-14,22,24H,15H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)/t22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=115.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.974 g/mol
• logS: -7.54612
• SlogP: 3.94934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0973575
• Sterimol/B1: 2.40014
• Sterimol/B2: 4.91837
• Sterimol/B3: 7.03271
• Sterimol/B4: 8.50243
• Sterimol/L: 21.9316

Surface and Volume Properties

• Accessible surface: 835.139
• Positive charged surface: 449.656
• Negative charged surface: 385.483
• Volume: 467.75
• Hydrophobic surface: 671.069
• Hydrophilic surface: 164.07

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1