AURORAFEINCHEMIE-ZINC02097943

MMsINC code: MMs00449776

• Type: Neutral
• Formula: C₂₄H₂₃NO₆
• SMILES: O1c2c(C3=C(CCC3)C1=O)ccc(OC(C(=O)NC(C(O)=O)c1ccccc1)C)c2C
• InChI: InChI=1/C24H23NO6/c1-13-19(12-11-17-16-9-6-10-18(16)24(29)31-21(13)17)30-14(2)22(26)25-20(23(27)28)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,20H,6,9-10H2,1-2H3,(H,25,26)(H,27,28)/t14-,20+/m1/s1

Potential Energy
Epot(MMFF94)=130.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.449 g/mol
• logS: -6.0059
• SlogP: 3.65642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446144
• Sterimol/B1: 1.969
• Sterimol/B2: 3.49074
• Sterimol/B3: 5.4414
• Sterimol/B4: 7.89505
• Sterimol/L: 20.1064

Surface and Volume Properties

• Accessible surface: 705.891
• Positive charged surface: 423.015
• Negative charged surface: 282.876
• Volume: 391.25
• Hydrophobic surface: 516.664
• Hydrophilic surface: 189.227

Pharmacophoric Properties

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