NCID-ZINC04715049

MMsINC code: MMs02395991

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₁₁
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNC(CO)(CO)CO)C2=O
• InChI: InChI=1/C27H35N3O11/c1-25(40)12-5-4-6-15(34)16(12)20(35)17-13(25)7-14-19(30(2)3)21(36)18(23(38)27(14,41)22(17)37)24(39)28-11-29-26(8-31,9-32)10-33/h4-6,13-14,17-19,29,31-34,40-41H,7-11H2,1-3H3,(H,28,39)/t13-,14-,17+,18-,19-,25+,27-/m0/s1

Potential Energy
Epot(MMFF94)=151.702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.587 g/mol
• logS: -1.46677
• SlogP: -3.2628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930612
• Sterimol/B1: 3.91351
• Sterimol/B2: 4.46712
• Sterimol/B3: 4.87384
• Sterimol/B4: 7.29177
• Sterimol/L: 18.8316

Surface and Volume Properties

• Accessible surface: 764.065
• Positive charged surface: 541.691
• Negative charged surface: 222.374
• Volume: 500.625
• Hydrophobic surface: 404.246
• Hydrophilic surface: 359.819

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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