CHEMBRIDGE-ZINC01141395

MMsINC code: MMs00670060

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1cc(C)c(NC(=O)Cc2ccccc2)cc1
• InChI: InChI=1/C23H26N2O4/c1-15-13-17(24-22(27)18-9-5-6-10-19(18)23(28)29)11-12-20(15)25-21(26)14-16-7-3-2-4-8-16/h2-4,7-8,11-13,18-19H,5-6,9-10,14H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=90.2986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.87052
• SlogP: 4.00569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605906
• Sterimol/B1: 2.26266
• Sterimol/B2: 3.30989
• Sterimol/B3: 4.83847
• Sterimol/B4: 9.42796
• Sterimol/L: 18.7359

Surface and Volume Properties

• Accessible surface: 693.658
• Positive charged surface: 451.499
• Negative charged surface: 242.159
• Volume: 381.375
• Hydrophobic surface: 560.591
• Hydrophilic surface: 133.067

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1