ASINEX-ZINC00864465

MMsINC code: MMs00198986

• Type: Tautomer
• Formula: C₂₄H₂₃NO₆
• SMILES: O1CCCC1CN1C(\C(=C(/O)\c2ccc(cc2)C)\C(=O)C1=O)c1cc2OCOc2cc1
• InChI: InChI=1/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,21,26H,2-3,10,12-13H2,1H3/b22-20-/t17-,21+/m1/s1

Potential Energy
Epot(MMFF94)=113.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.449 g/mol
• logS: -4.98664
• SlogP: 3.41992
• Reactive groups: 1

Topological Properties

• Globularity: 0.159359
• Sterimol/B1: 2.81966
• Sterimol/B2: 5.61796
• Sterimol/B3: 5.84888
• Sterimol/B4: 6.69944
• Sterimol/L: 15.7602

Surface and Volume Properties

• Accessible surface: 621.986
• Positive charged surface: 423.879
• Negative charged surface: 198.107
• Volume: 387.625
• Hydrophobic surface: 462.578
• Hydrophilic surface: 159.408

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