ASINEX-ZINC04170595

MMsINC code: MMs00314666

• Type: Neutral
• Formula: C₂₂H₁₉NO₇
• SMILES: O1c2cc(ccc2OC1)C1N(CCC(O)=O)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C22H19NO7/c1-12-2-4-13(5-3-12)20(26)18-19(14-6-7-15-16(10-14)30-11-29-15)23(9-8-17(24)25)22(28)21(18)27/h2-7,10,19,27H,8-9,11H2,1H3,(H,24,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=78.7104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.394 g/mol
• logS: -4.16938
• SlogP: 2.87222
• Reactive groups: 1

Topological Properties

• Globularity: 0.279322
• Sterimol/B1: 2.95336
• Sterimol/B2: 5.01056
• Sterimol/B3: 7.20196
• Sterimol/B4: 8.37071
• Sterimol/L: 14.96

Surface and Volume Properties

• Accessible surface: 656.117
• Positive charged surface: 384.337
• Negative charged surface: 271.78
• Volume: 365.125
• Hydrophobic surface: 394.243
• Hydrophilic surface: 261.874

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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