ANALYTICONDISCOVERY-ZINC04236597

MMsINC code: MMs00032474

• Type: Neutral
• Formula: C₂₉H₄₄N₂O₅
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2)C1(CO)C)C
• InChI: InChI=1/C29H44N2O5/c1-28-16-15-25(36-27(35)31-21-11-7-4-8-12-21)29(2,19-32)24(28)14-13-23(33)22(28)17-26(34)30-18-20-9-5-3-6-10-20/h3,5-6,9-10,21-25,32-33H,4,7-8,11-19H2,1-2H3,(H,30,34)(H,31,35)/t22-,23-,24-,25-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=173.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.68 g/mol
• logS: -4.85545
• SlogP: 4.5726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563494
• Sterimol/B1: 3.1345
• Sterimol/B2: 3.48776
• Sterimol/B3: 5.64647
• Sterimol/B4: 6.65156
• Sterimol/L: 24.2639

Surface and Volume Properties

• Accessible surface: 821.836
• Positive charged surface: 598.593
• Negative charged surface: 223.244
• Volume: 495.75
• Hydrophobic surface: 637.36
• Hydrophilic surface: 184.476

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