AURORAFEINCHEMIE-ZINC02107791

MMsINC code: MMs00450230

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2)C(=CC1=O)CCCC
• InChI: InChI=1/C24H25NO6/c1-2-3-9-17-13-23(27)31-21-14-18(10-11-19(17)21)30-15-22(26)25-20(24(28)29)12-16-7-5-4-6-8-16/h4-8,10-11,13-14,20H,2-3,9,12,15H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=107.221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -6.69522
• SlogP: 3.37007
• Reactive groups: 0

Topological Properties

• Globularity: 0.108293
• Sterimol/B1: 2.48616
• Sterimol/B2: 3.82288
• Sterimol/B3: 7.42194
• Sterimol/B4: 8.67795
• Sterimol/L: 18.1959

Surface and Volume Properties

• Accessible surface: 734.115
• Positive charged surface: 435.741
• Negative charged surface: 298.374
• Volume: 400
• Hydrophobic surface: 513.936
• Hydrophilic surface: 220.179

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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