NCID-ZINC05542197

MMsINC code: MMs02472470

• Type: Neutral
• Formula: C₃₀H₃₃N₃O₇
• SMILES: O(C)c1ccc(cc1)COC(=O)NCC(=O)NC(C(=O)NC(Cc1ccccc1)C(OCc1ccccc1)=O)C
• InChI: InChI=1/C30H33N3O7/c1-21(32-27(34)18-31-30(37)40-20-24-13-15-25(38-2)16-14-24)28(35)33-26(17-22-9-5-3-6-10-22)29(36)39-19-23-11-7-4-8-12-23/h3-16,21,26H,17-20H2,1-2H3,(H,31,37)(H,32,34)(H,33,35)/t21-,26-/m0/s1

Potential Energy
Epot(MMFF94)=121.047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.608 g/mol
• logS: -6.336
• SlogP: 3.42977
• Reactive groups: 0

Topological Properties

• Globularity: 0.025662
• Sterimol/B1: 1.98805
• Sterimol/B2: 3.41519
• Sterimol/B3: 4.29377
• Sterimol/B4: 8.79605
• Sterimol/L: 29.3142

Surface and Volume Properties

• Accessible surface: 933.03
• Positive charged surface: 602.163
• Negative charged surface: 330.867
• Volume: 525.375
• Hydrophobic surface: 738.898
• Hydrophilic surface: 194.132

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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