ASINEX-ZINC00629779

MMsINC code: MMs00143268

• Type: Ionized
• Formula: C₂₅H₁₆NO₄-
• SMILES: O=C1N(c2ccccc2C(=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1/C25H17NO4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)26(23)18-12-6-5-11-17(18)25(29)30/h1-12,19-22H,(H,29,30)/p-1/t19-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=144.199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.406 g/mol
• logS: -5.4126
• SlogP: 2.4467
• Reactive groups: 0

Topological Properties

• Globularity: 0.150582
• Sterimol/B1: 2.3537
• Sterimol/B2: 4.17209
• Sterimol/B3: 4.46506
• Sterimol/B4: 9.18029
• Sterimol/L: 14.5807

Surface and Volume Properties

• Accessible surface: 610.451
• Positive charged surface: 298.965
• Negative charged surface: 311.486
• Volume: 360.25
• Hydrophobic surface: 482.537
• Hydrophilic surface: 127.914

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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