PUBCHEM-ZINC05488060

MMsINC code: MMs03283753

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₅
• SMILES: O(C(C)(C)C)C(=O)C(NC(=O)C(NC(OCCc1ncccc1)=O)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C27H37N3O5/c1-19(2)17-23(25(32)35-27(3,4)5)29-24(31)22(18-20-11-7-6-8-12-20)30-26(33)34-16-14-21-13-9-10-15-28-21/h6-13,15,19,22-23H,14,16-18H2,1-5H3,(H,29,31)(H,30,33)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=112.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.609 g/mol
• logS: -5.51524
• SlogP: 3.83414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806349
• Sterimol/B1: 2.16662
• Sterimol/B2: 4.40645
• Sterimol/B3: 5.02509
• Sterimol/B4: 9.52281
• Sterimol/L: 22.5445

Surface and Volume Properties

• Accessible surface: 836.98
• Positive charged surface: 569.004
• Negative charged surface: 267.975
• Volume: 486.5
• Hydrophobic surface: 662.14
• Hydrophilic surface: 174.84

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 0