ANALYTICONDISCOVERY-ZINC04236721

MMsINC code: MMs00032588

• Type: Neutral
• Formula: C₂₉H₄₃N₃O₆
• SMILES: O(C(=O)Nc1ccc(cc1)C)C1CCC2(C(CCC(O)C2CC(=O)N2CC(NC(=O)C)CC2)C1(CO)C)C
• InChI: InChI=1/C29H43N3O6/c1-18-5-7-20(8-6-18)31-27(37)38-25-11-13-28(3)22(23(35)9-10-24(28)29(25,4)17-33)15-26(36)32-14-12-21(16-32)30-19(2)34/h5-8,21-25,33,35H,9-17H2,1-4H3,(H,30,34)(H,31,37)/t21-,22+,23+,24-,25+,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=217.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.678 g/mol
• logS: -4.33874
• SlogP: 3.22502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471026
• Sterimol/B1: 2.48363
• Sterimol/B2: 3.15386
• Sterimol/B3: 5.08015
• Sterimol/B4: 9.8726
• Sterimol/L: 25.0024

Surface and Volume Properties

• Accessible surface: 852.402
• Positive charged surface: 605.784
• Negative charged surface: 246.618
• Volume: 510
• Hydrophobic surface: 639.689
• Hydrophilic surface: 212.713

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0