AURORAFEINCHEMIE-ZINC06778495

MMsINC code: MMs00481165

• Type: Ionized
• Formula: C₂₅H₂₂NO₅-
• SMILES: O(C)c1ccccc1CN1C(C(c2c(cccc2)C1=O)C(=O)[O-])c1ccc(OC)cc1
• InChI: InChI=1/C25H23NO5/c1-30-18-13-11-16(12-14-18)23-22(25(28)29)19-8-4-5-9-20(19)24(27)26(23)15-17-7-3-6-10-21(17)31-2/h3-14,22-23H,15H2,1-2H3,(H,28,29)/p-1/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=105.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.453 g/mol
• logS: -5.3763
• SlogP: 3.2965
• Reactive groups: 0

Topological Properties

• Globularity: 0.151848
• Sterimol/B1: 2.43619
• Sterimol/B2: 4.10351
• Sterimol/B3: 5.08019
• Sterimol/B4: 8.2716
• Sterimol/L: 16.3937

Surface and Volume Properties

• Accessible surface: 625.453
• Positive charged surface: 403.954
• Negative charged surface: 221.499
• Volume: 398
• Hydrophobic surface: 524.318
• Hydrophilic surface: 101.135

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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