ASINEX-ZINC00902788

MMsINC code: MMs00213203

• Type: Neutral
• Formula: C₂₃H₂₅NO₆
• SMILES: O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)ccc1
• InChI: InChI=1/C23H25NO6/c1-14(25)20-21(16-6-5-7-17(13-16)28-2)24(23(27)22(20)26)11-10-15-8-9-18(29-3)19(12-15)30-4/h5-9,12-13,20-21H,10-11H2,1-4H3/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=121.121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.454 g/mol
• logS: -3.98091
• SlogP: 2.70817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928584
• Sterimol/B1: 3.09802
• Sterimol/B2: 3.80401
• Sterimol/B3: 5.52996
• Sterimol/B4: 9.33175
• Sterimol/L: 17.7299

Surface and Volume Properties

• Accessible surface: 677.989
• Positive charged surface: 469.835
• Negative charged surface: 208.154
• Volume: 389
• Hydrophobic surface: 543.036
• Hydrophilic surface: 134.953

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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