PUBCHEM-ZINC04830472

MMsINC code: MMs03176683

• Type: Neutral
• Formula: C₂₇H₃₅N₇O₈
• SMILES: O1C(CO)C(NC(=O)C(NC(OC(C)(C)C)=O)CCC(OCc2ccccc2)=O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C27H35N7O8/c1-27(2,3)42-26(39)32-16(9-10-18(36)40-12-15-7-5-4-6-8-15)24(38)33-19-17(11-35)41-25(21(19)37)34-14-31-20-22(28)29-13-30-23(20)34/h4-8,13-14,16-17,19,21,25,35,37H,9-12H2,1-3H3,(H,32,39)(H,33,38)(H2,28,29,30)/t16-,17+,19+,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=137.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.618 g/mol
• logS: -4.82857
• SlogP: 0.9227
• Reactive groups: 1

Topological Properties

• Globularity: 0.050309
• Sterimol/B1: 2.71377
• Sterimol/B2: 4.16675
• Sterimol/B3: 5.06987
• Sterimol/B4: 13.2075
• Sterimol/L: 23.8265

Surface and Volume Properties

• Accessible surface: 938.323
• Positive charged surface: 657.037
• Negative charged surface: 281.287
• Volume: 530
• Hydrophobic surface: 532.041
• Hydrophilic surface: 406.282

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0