NCID-ZINC05723811

MMsINC code: MMs02490629

• Type: Neutral
• Formula: C₂₆H₁₇Cl₂NO₆
• SMILES: Clc1cc(ccc1Cl)/C(/O)=C(/C(=O)C(=O)Nc1ccc(cc1)C(=O)C)\C1OC(=O)c2c1cccc2
• InChI: InChI=1/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,24,31H,1H3,(H,29,33)/b22-21-/t24-/m1/s1

Potential Energy
Epot(MMFF94)=129.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.329 g/mol
• logS: -7.95503
• SlogP: 5.6801
• Reactive groups: 1

Topological Properties

• Globularity: 0.169594
• Sterimol/B1: 4.2807
• Sterimol/B2: 4.99469
• Sterimol/B3: 6.19038
• Sterimol/B4: 9.17261
• Sterimol/L: 15.4626

Surface and Volume Properties

• Accessible surface: 723.536
• Positive charged surface: 322.337
• Negative charged surface: 401.198
• Volume: 435.375
• Hydrophobic surface: 549.483
• Hydrophilic surface: 174.053

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