ANALYTICONDISCOVERY-ZINC04236713

MMsINC code: MMs00032584

• Type: Neutral
• Formula: C₃₀H₄₀N₂O₅
• SMILES: O(C(=O)Nc1ccc(cc1)C)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2)C1(CO)C)C
• InChI: InChI=1/C30H40N2O5/c1-20-9-11-22(12-10-20)32-28(36)37-26-15-16-29(2)23(24(34)13-14-25(29)30(26,3)19-33)17-27(35)31-18-21-7-5-4-6-8-21/h4-12,23-26,33-34H,13-19H2,1-3H3,(H,31,35)(H,32,36)/t23-,24-,25+,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=213.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.659 g/mol
• logS: -5.68209
• SlogP: 5.07082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0537922
• Sterimol/B1: 2.9558
• Sterimol/B2: 3.27853
• Sterimol/B3: 4.91803
• Sterimol/B4: 9.78853
• Sterimol/L: 23.1461

Surface and Volume Properties

• Accessible surface: 835.983
• Positive charged surface: 562.414
• Negative charged surface: 273.568
• Volume: 498.5
• Hydrophobic surface: 655.977
• Hydrophilic surface: 180.006

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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