IBS-ZINC02124291

MMsINC code: MMs01790981

• Type: Ionized
• Formula: C₂₁H₁₈NO₆-
• SMILES: O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2)C(=CC1=O)C
• InChI: InChI=1/C21H19NO6/c1-12-10-18(23)28-17-11-15(8-9-16(12)17)27-13(2)20(24)22-19(21(25)26)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3,(H,22,24)(H,25,26)/p-1/t13-,19-/m0/s1

Potential Energy
Epot(MMFF94)=101.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.376 g/mol
• logS: -5.67575
• SlogP: 1.4791
• Reactive groups: 0

Topological Properties

• Globularity: 0.105485
• Sterimol/B1: 3.63242
• Sterimol/B2: 4.08668
• Sterimol/B3: 5.85315
• Sterimol/B4: 6.43847
• Sterimol/L: 17.219

Surface and Volume Properties

• Accessible surface: 646.675
• Positive charged surface: 333.687
• Negative charged surface: 312.988
• Volume: 353.375
• Hydrophobic surface: 446.177
• Hydrophilic surface: 200.498

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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