NCID-ZINC04707080

MMsINC code: MMs02395265

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₈
• SMILES: OC1(C)C(NC(=O)N(C)C)(C(O)C)C(N)C(Nc2cc(ccc2)C(=O)C)C1(O)COC(=O)c1c(cccc1O)C
• InChI: InChI=1/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22+,23-,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=236.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.632 g/mol
• logS: -3.57645
• SlogP: 0.75452
• Reactive groups: 0

Topological Properties

• Globularity: 0.30036
• Sterimol/B1: 3.18118
• Sterimol/B2: 4.83759
• Sterimol/B3: 7.46159
• Sterimol/B4: 8.69803
• Sterimol/L: 15.7634

Surface and Volume Properties

• Accessible surface: 803.683
• Positive charged surface: 534.493
• Negative charged surface: 269.19
• Volume: 515.625
• Hydrophobic surface: 552.879
• Hydrophilic surface: 250.804

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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