AURORAFEINCHEMIE-ZINC02107856

MMsINC code: MMs00450238

• Type: Neutral
• Formula: C₂₄H₂₃NO₆
• SMILES: O1c2cc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)ccc2C2=C(CCCC2)C1=O
• InChI: InChI=1/C24H23NO6/c1-14(22(26)25-21(23(27)28)15-7-3-2-4-8-15)30-16-11-12-18-17-9-5-6-10-19(17)24(29)31-20(18)13-16/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3,(H,25,26)(H,27,28)/t14-,21+/m1/s1

Potential Energy
Epot(MMFF94)=117.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.449 g/mol
• logS: -6.36065
• SlogP: 3.7381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388079
• Sterimol/B1: 2.33268
• Sterimol/B2: 4.62614
• Sterimol/B3: 5.01566
• Sterimol/B4: 6.37996
• Sterimol/L: 20.9029

Surface and Volume Properties

• Accessible surface: 700.529
• Positive charged surface: 414.177
• Negative charged surface: 286.352
• Volume: 389.625
• Hydrophobic surface: 503.655
• Hydrophilic surface: 196.874

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