PUBCHEM-ZINC06075207

MMsINC code: MMs03527949

• Type: Neutral
• Formula: C₂₉H₃₇N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(OC(C)(C)C)=O)C(=O)NC(CCC(OCc1ccccc1)=O)C(=O)N
• InChI: InChI=1/C29H37N3O8/c1-29(2,3)40-28(37)32-23(15-17-25(34)39-19-21-12-8-5-9-13-21)27(36)31-22(26(30)35)14-16-24(33)38-18-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=108.239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.628 g/mol
• logS: -5.79221
• SlogP: 3.4298
• Reactive groups: 1

Topological Properties

• Globularity: 0.143203
• Sterimol/B1: 2.82068
• Sterimol/B2: 5.18173
• Sterimol/B3: 7.28861
• Sterimol/B4: 11.6062
• Sterimol/L: 17.932

Surface and Volume Properties

• Accessible surface: 966.686
• Positive charged surface: 612.382
• Negative charged surface: 354.303
• Volume: 532.875
• Hydrophobic surface: 678.284
• Hydrophilic surface: 288.402

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0