ASINEX-ZINC04906524

MMsINC code: MMs00401575

• Type: Neutral
• Formula: C₂₂H₂₁NO₆
• SMILES: O(C)c1cc(ccc1)C1N(CCCC(O)=O)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C22H21NO6/c1-29-16-10-5-9-15(13-16)19-18(20(26)14-7-3-2-4-8-14)21(27)22(28)23(19)12-6-11-17(24)25/h2-5,7-10,13,18-19H,6,11-12H2,1H3,(H,24,25)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=73.9872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.411 g/mol
• logS: -3.89085
• SlogP: 2.607
• Reactive groups: 0

Topological Properties

• Globularity: 0.172316
• Sterimol/B1: 2.01692
• Sterimol/B2: 2.42415
• Sterimol/B3: 5.96443
• Sterimol/B4: 10.8317
• Sterimol/L: 17.0569

Surface and Volume Properties

• Accessible surface: 664.016
• Positive charged surface: 389.589
• Negative charged surface: 274.426
• Volume: 367.5
• Hydrophobic surface: 461.232
• Hydrophilic surface: 202.784

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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