PUBCHEM-ZINC06190435

MMsINC code: MMs03590660

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=123.705 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: 0.0759718
• Sterimol/B1: 2.51335
• Sterimol/B2: 4.57295
• Sterimol/B3: 6.8792
• Sterimol/B4: 10.3946
• Sterimol/L: 21.0172

Surface and Volume Properties

• Accessible surface: 846.415
• Positive charged surface: 539.612
• Negative charged surface: 306.802
• Volume: 485.375
• Hydrophobic surface: 598.524
• Hydrophilic surface: 247.891

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