ASINEX-ZINC02900065

MMsINC code: MMs00280609

• Type: Neutral
• Formula: C₂₁H₂₀N₂O₆
• SMILES: O1c2cc(ccc2OC1)\C=C(/NC(=O)C)\C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C21H20N2O6/c1-13(24)22-16(10-15-7-8-18-19(11-15)29-12-28-18)20(25)23-17(21(26)27)9-14-5-3-2-4-6-14/h2-8,10-11,17H,9,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/b16-10+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=130.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.399 g/mol
• logS: -4.06262
• SlogP: 1.70437
• Reactive groups: 0

Topological Properties

• Globularity: 0.168363
• Sterimol/B1: 3.51595
• Sterimol/B2: 3.87775
• Sterimol/B3: 4.33724
• Sterimol/B4: 7.22269
• Sterimol/L: 14.0663

Surface and Volume Properties

• Accessible surface: 558.122
• Positive charged surface: 365.267
• Negative charged surface: 192.856
• Volume: 358.125
• Hydrophobic surface: 384.924
• Hydrophilic surface: 173.198

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