PUBCHEM-ZINC05488068

MMsINC code: MMs03283759

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=119.385 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: 0.105068
• Sterimol/B1: 2.23554
• Sterimol/B2: 4.58744
• Sterimol/B3: 5.57736
• Sterimol/B4: 9.80998
• Sterimol/L: 22.425

Surface and Volume Properties

• Accessible surface: 839.968
• Positive charged surface: 573.62
• Negative charged surface: 266.348
• Volume: 485.125
• Hydrophobic surface: 666.384
• Hydrophilic surface: 173.584

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