SIAL-ZINC05316716

MMsINC code: MMs03929336

• Type: Neutral
• Formula: C₂₆H₂₁NO₇
• SMILES: O1C(c2c(cccc2)C1=O)/C(=C(/O)\c1ccc(O)cc1O)/C(=O)C(=O)Nc1cc(C)c(cc1)C
• InChI: InChI=1/C26H21NO7/c1-13-7-8-15(11-14(13)2)27-25(32)23(31)21(22(30)19-10-9-16(28)12-20(19)29)24-17-5-3-4-6-18(17)26(33)34-24/h3-12,24,28-30H,1-2H3,(H,27,32)/b22-21-/t24-/m1/s1

Potential Energy
Epot(MMFF94)=131.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.454 g/mol
• logS: -6.39812
• SlogP: 4.19874
• Reactive groups: 1

Topological Properties

• Globularity: 0.153321
• Sterimol/B1: 3.83564
• Sterimol/B2: 4.83367
• Sterimol/B3: 4.8493
• Sterimol/B4: 9.01202
• Sterimol/L: 16.6578

Surface and Volume Properties

• Accessible surface: 710.34
• Positive charged surface: 401.46
• Negative charged surface: 308.88
• Volume: 415.25
• Hydrophobic surface: 489.848
• Hydrophilic surface: 220.492

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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