NCID-ZINC04823685

MMsINC code: MMs02410047

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₈
• SMILES: Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(O)=O)C
• InChI: InChI=1/C25H37N5O8/c1-12(2)19(25(38)30-10-6-7-16(30)24(37)29(5)11-17(32)33)27-23(36)20(14(4)31)28-22(35)15-9-8-13(3)21(34)18(15)26/h8-9,12,14,16,19-20,31,34H,6-7,10-11,26H2,1-5H3,(H,27,36)(H,28,35)(H,32,33)/t14-,16-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=180.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.598 g/mol
• logS: -2.75978
• SlogP: -0.56318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741474
• Sterimol/B1: 2.41869
• Sterimol/B2: 4.98482
• Sterimol/B3: 6.70233
• Sterimol/B4: 7.10891
• Sterimol/L: 21.3166

Surface and Volume Properties

• Accessible surface: 834.093
• Positive charged surface: 581.219
• Negative charged surface: 252.874
• Volume: 496
• Hydrophobic surface: 507.566
• Hydrophilic surface: 326.527

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0