PUBCHEM-ZINC06824357

MMsINC code: MMs03868812

• Type: Ionized
• Formula: C₂₁H₁₈NO₄-
• SMILES: O1c2c(C=C(\C=C\C(=O)NC(C(=O)[O-])c3ccccc3)C1C)cccc2
• InChI: InChI=1/C21H19NO4/c1-14-16(13-17-9-5-6-10-18(17)26-14)11-12-19(23)22-20(21(24)25)15-7-3-2-4-8-15/h2-14,20H,1H3,(H,22,23)(H,24,25)/p-1/b12-11+/t14-,20-/m0/s1

Potential Energy
Epot(MMFF94)=79.2579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.378 g/mol
• logS: -5.10286
• SlogP: 2.11
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654457
• Sterimol/B1: 2.66994
• Sterimol/B2: 3.15426
• Sterimol/B3: 4.86887
• Sterimol/B4: 6.85889
• Sterimol/L: 17.6785

Surface and Volume Properties

• Accessible surface: 625.414
• Positive charged surface: 326.912
• Negative charged surface: 298.502
• Volume: 337.5
• Hydrophobic surface: 477.584
• Hydrophilic surface: 147.83

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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