ASINEX-ZINC04993146

MMsINC code: MMs00425386

• Type: Neutral
• Formula: C₂₁H₁₉NO₆
• SMILES: O(C)c1cc(ccc1)C1N(CCC(O)=O)C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C21H19NO6/c1-28-15-9-5-8-14(12-15)18-17(19(25)13-6-3-2-4-7-13)20(26)21(27)22(18)11-10-16(23)24/h2-9,12,18,26H,10-11H2,1H3,(H,23,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=72.4984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.384 g/mol
• logS: -3.79074
• SlogP: 2.8437
• Reactive groups: 1

Topological Properties

• Globularity: 0.337502
• Sterimol/B1: 1.969
• Sterimol/B2: 3.34503
• Sterimol/B3: 6.28964
• Sterimol/B4: 9.95175
• Sterimol/L: 14.6407

Surface and Volume Properties

• Accessible surface: 632.982
• Positive charged surface: 374.463
• Negative charged surface: 258.52
• Volume: 350.375
• Hydrophobic surface: 419.344
• Hydrophilic surface: 213.638

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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