ASINEX-ZINC02501072

MMsINC code: MMs00273669

• Type: Neutral
• Formula: C₂₃H₂₃NO₆
• SMILES: O1c2cc(ccc2OC1)C1N(CCCC)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
• InChI: InChI=1/C23H23NO6/c1-3-4-11-24-20(15-7-10-17-18(12-15)30-13-29-17)19(22(26)23(24)27)21(25)14-5-8-16(28-2)9-6-14/h5-10,12,20,26H,3-4,11,13H2,1-2H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=98.3872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.438 g/mol
• logS: -4.91228
• SlogP: 3.8978
• Reactive groups: 1

Topological Properties

• Globularity: 0.171678
• Sterimol/B1: 3.28172
• Sterimol/B2: 4.73414
• Sterimol/B3: 5.91482
• Sterimol/B4: 8.1357
• Sterimol/L: 17.0699

Surface and Volume Properties

• Accessible surface: 668.802
• Positive charged surface: 455.004
• Negative charged surface: 213.798
• Volume: 383
• Hydrophobic surface: 470.933
• Hydrophilic surface: 197.869

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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