PUBCHEM-ZINC06358089

MMsINC code: MMs03684456

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₇
• SMILES: O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)N(C)C2=O)(CC(C)C)C(O)=O
• InChI: InChI=1/C20H26N2O7/c1-9(2)8-20(19(26)27)14-13(17(24)22(3)18(14)25)15(21-20)10-6-11(28-4)16(23)12(7-10)29-5/h6-7,9,13-15,21,23H,8H2,1-5H3,(H,26,27)/t13-,14-,15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=116.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.435 g/mol
• logS: -2.68398
• SlogP: 1.2497
• Reactive groups: 0

Topological Properties

• Globularity: 0.277994
• Sterimol/B1: 3.20817
• Sterimol/B2: 5.40273
• Sterimol/B3: 5.67508
• Sterimol/B4: 6.09743
• Sterimol/L: 14.8564

Surface and Volume Properties

• Accessible surface: 601.735
• Positive charged surface: 450.138
• Negative charged surface: 151.597
• Volume: 365.625
• Hydrophobic surface: 380.646
• Hydrophilic surface: 221.089

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1