PUBCHEM-ZINC06358090

MMsINC code: MMs03684458

• 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)=113.93 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: 0.218644
• Sterimol/B1: 3.39247
• Sterimol/B2: 5.57505
• Sterimol/B3: 5.67228
• Sterimol/B4: 5.82472
• Sterimol/L: 14.8735

Surface and Volume Properties

• Accessible surface: 588.992
• Positive charged surface: 424.184
• Negative charged surface: 164.807
• Volume: 349.375
• Hydrophobic surface: 329.829
• Hydrophilic surface: 259.163

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