NCID-ZINC01652523

MMsINC code: MMs02291731

• Type: Neutral
• Formula: C₂₀H₁₈N₂O₇
• SMILES: Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C20H18N2O7/c23-16-9-5-4-8-13(16)10-14(21-18(26)12-6-2-1-3-7-12)19(27)22-15(20(28)29)11-17(24)25/h1-10,15,23H,11H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/b14-10+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=111.648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.371 g/mol
• logS: -3.5545
• SlogP: 1.2072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886692
• Sterimol/B1: 3.55945
• Sterimol/B2: 4.53172
• Sterimol/B3: 4.63967
• Sterimol/B4: 7.02807
• Sterimol/L: 16.4057

Surface and Volume Properties

• Accessible surface: 608.62
• Positive charged surface: 367.603
• Negative charged surface: 241.017
• Volume: 349.625
• Hydrophobic surface: 382.947
• Hydrophilic surface: 225.673

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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