PUBCHEM-ZINC06358084

MMsINC code: MMs03684446

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₇
• SMILES: O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)NC2=O)(CC(C)C)C(O)=O
• InChI: InChI=1/C19H24N2O7/c1-8(2)7-19(18(25)26)13-12(16(23)20-17(13)24)14(21-19)9-5-10(27-3)15(22)11(6-9)28-4/h5-6,8,12-14,21-22H,7H2,1-4H3,(H,25,26)(H,20,23,24)/t12-,13+,14-,19+/m0/s1

Potential Energy
Epot(MMFF94)=140.734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.408 g/mol
• logS: -2.78997
• SlogP: 0.9075
• Reactive groups: 0

Topological Properties

• Globularity: 0.222859
• Sterimol/B1: 3.94036
• Sterimol/B2: 4.24297
• Sterimol/B3: 5.23278
• Sterimol/B4: 6.23401
• Sterimol/L: 14.848

Surface and Volume Properties

• Accessible surface: 579.194
• Positive charged surface: 413.097
• Negative charged surface: 166.098
• Volume: 347.625
• Hydrophobic surface: 306.234
• Hydrophilic surface: 272.96

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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