ASINEX-ZINC00870970

MMsINC code: MMs00201703

• Type: Neutral
• Formula: C₂₄H₁₇ClN₂O₅
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cc2OCOc2cc1
• InChI: InChI=1/C24H17ClN2O5/c25-17-6-3-15(4-7-17)22(28)20-21(16-5-8-18-19(10-16)32-13-31-18)27(24(30)23(20)29)12-14-2-1-9-26-11-14/h1-11,21,29H,12-13H2/t21-/m1/s1

Potential Energy
Epot(MMFF94)=108.692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.862 g/mol
• logS: -5.06175
• SlogP: 4.6041
• Reactive groups: 1

Topological Properties

• Globularity: 0.141042
• Sterimol/B1: 4.07998
• Sterimol/B2: 4.1098
• Sterimol/B3: 4.17342
• Sterimol/B4: 8.84546
• Sterimol/L: 16.8435

Surface and Volume Properties

• Accessible surface: 639.344
• Positive charged surface: 362.876
• Negative charged surface: 276.468
• Volume: 390.875
• Hydrophobic surface: 465.122
• Hydrophilic surface: 174.222

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: 0