NCID-ZINC05461751

MMsINC code: MMs02464015

• Type: Neutral
• Formula: C₂₉H₃₉N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C29H39N3O7/c1-29(2,3)39-28(36)32-24(19-21-13-7-5-8-14-21)25(33)31-23(26(34)37-4)17-11-12-18-30-27(35)38-20-22-15-9-6-10-16-22/h5-10,13-16,23-24H,11-12,17-20H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=96.3262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.645 g/mol
• logS: -5.85427
• SlogP: 4.14327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0375529
• Sterimol/B1: 3.82293
• Sterimol/B2: 3.85125
• Sterimol/B3: 5.17399
• Sterimol/B4: 11.797
• Sterimol/L: 25.4089

Surface and Volume Properties

• Accessible surface: 929.742
• Positive charged surface: 636.209
• Negative charged surface: 293.534
• Volume: 531.625
• Hydrophobic surface: 722.85
• Hydrophilic surface: 206.892

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0