PUBCHEM-ZINC06134937

MMsINC code: MMs03555090

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₅
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C27H37N3O5/c1-18(2)15-22(24(28)31)29-25(32)23(30-26(33)35-27(3,4)5)16-19-11-13-21(14-12-19)34-17-20-9-7-6-8-10-20/h6-14,18,22-23H,15-17H2,1-5H3,(H2,28,31)(H,29,32)(H,30,33)/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=123.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.609 g/mol
• logS: -6.47976
• SlogP: 3.98397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728219
• Sterimol/B1: 2.23061
• Sterimol/B2: 3.09196
• Sterimol/B3: 6.27994
• Sterimol/B4: 12.0128
• Sterimol/L: 21.0767

Surface and Volume Properties

• Accessible surface: 837.522
• Positive charged surface: 535.219
• Negative charged surface: 302.303
• Volume: 484.625
• Hydrophobic surface: 591.453
• Hydrophilic surface: 246.069

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: 0
• Oprea's lead like rule: 0