NCID-ZINC04715363

MMsINC code: MMs02396377

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₁₀
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)NCNCC(O)=O)C2=O
• InChI: InChI=1/C25H29N3O10/c1-24(37)10-5-4-6-13(29)15(10)19(32)16-11(24)7-12-18(28(2)3)20(33)17(22(35)25(12,38)21(16)34)23(36)27-9-26-8-14(30)31/h4-6,11-12,16,18,26,29,33,37-38H,7-9H2,1-3H3,(H,27,36)(H,30,31)/t11-,12-,16-,18-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=152.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.518 g/mol
• logS: -2.17189
• SlogP: -1.2671
• Reactive groups: 1

Topological Properties

• Globularity: 0.0528307
• Sterimol/B1: 2.01065
• Sterimol/B2: 4.88296
• Sterimol/B3: 5.89236
• Sterimol/B4: 6.42327
• Sterimol/L: 21.6061

Surface and Volume Properties

• Accessible surface: 751.106
• Positive charged surface: 505.935
• Negative charged surface: 245.171
• Volume: 455.375
• Hydrophobic surface: 373.686
• Hydrophilic surface: 377.42

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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