NCID-ZINC05809299

MMsINC code: MMs02499161

• Type: Neutral
• Formula: C₂₄H₃₉N₃O₉
• SMILES: O1C(C)C(=O)NC(C(C)C)C(OC(C)C(=O)NC(C(C)C)C(OC(C)C(=O)NC(C(C)C)C1=O)=O)=O
• InChI: InChI=1/C24H39N3O9/c1-10(2)16-22(31)34-14(8)20(29)26-18(12(5)6)24(33)36-15(9)21(30)27-17(11(3)4)23(32)35-13(7)19(28)25-16/h10-18H,1-9H3,(H,25,28)(H,26,29)(H,27,30)/t13-,14-,15+,16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=159.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.588 g/mol
• logS: -4.65548
• SlogP: 0.2175
• Reactive groups: 0

Topological Properties

• Globularity: 0.119753
• Sterimol/B1: 3.50807
• Sterimol/B2: 4.60476
• Sterimol/B3: 7.23526
• Sterimol/B4: 7.26608
• Sterimol/L: 15.3208

Surface and Volume Properties

• Accessible surface: 718.394
• Positive charged surface: 498.123
• Negative charged surface: 220.271
• Volume: 483
• Hydrophobic surface: 447.803
• Hydrophilic surface: 270.591

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0