SIAL-ZINC05315909

MMsINC code: MMs03929048

• Type: Neutral
• Formula: C₂₆H₂₁NO₆
• SMILES: O1C(c2c(cccc2)C1=O)C(C(=O)c1ccccc1O)C(=O)C(=O)Nc1c(cccc1C)C
• InChI: InChI=1/C26H21NO6/c1-14-8-7-9-15(2)21(14)27-25(31)23(30)20(22(29)18-12-5-6-13-19(18)28)24-16-10-3-4-11-17(16)26(32)33-24/h3-13,20,24,28H,1-2H3,(H,27,31)/t20-,24-/m1/s1

Potential Energy
Epot(MMFF94)=131.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.455 g/mol
• logS: -6.03151
• SlogP: 4.02294
• Reactive groups: 0

Topological Properties

• Globularity: 0.164815
• Sterimol/B1: 2.95415
• Sterimol/B2: 5.6137
• Sterimol/B3: 5.93692
• Sterimol/B4: 7.76996
• Sterimol/L: 15.079

Surface and Volume Properties

• Accessible surface: 673.157
• Positive charged surface: 362.651
• Negative charged surface: 310.506
• Volume: 409.125
• Hydrophobic surface: 516.656
• Hydrophilic surface: 156.501

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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