IBS-ZINC02094546

MMsINC code: MMs01783174

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O1c2c(ccc(OCC(=O)NC(CCC)C(O)=O)c2)C(C)=C(Cc2ccccc2)C1=O
• InChI: InChI=1/C24H25NO6/c1-3-7-20(23(27)28)25-22(26)14-30-17-10-11-18-15(2)19(24(29)31-21(18)13-17)12-16-8-5-4-6-9-16/h4-6,8-11,13,20H,3,7,12,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=119.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -6.20335
• SlogP: 3.37007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449248
• Sterimol/B1: 2.46136
• Sterimol/B2: 4.44749
• Sterimol/B3: 4.70778
• Sterimol/B4: 7.29698
• Sterimol/L: 21.2259

Surface and Volume Properties

• Accessible surface: 718.658
• Positive charged surface: 428.714
• Negative charged surface: 289.945
• Volume: 399.75
• Hydrophobic surface: 513.639
• Hydrophilic surface: 205.019

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