NCID-ZINC04715053

MMsINC code: MMs02396022

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₁₁
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(O)=C(C(=O)NCNC(C(O)C)C(O)=O)C2=O
• InChI: InChI=1/C27H33N3O11/c1-10(31)18(25(38)39)28-9-29-24(37)17-21(34)19(30(3)4)13-8-12-16(22(35)27(13,41)23(17)36)20(33)15-11(26(12,2)40)6-5-7-14(15)32/h5-7,10,12-13,16,18-19,28,31-32,34,40-41H,8-9H2,1-4H3,(H,29,37)(H,38,39)/t10-,12-,13+,16-,18-,19-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=177.395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.571 g/mol
• logS: -2.29656
• SlogP: -1.5177
• Reactive groups: 1

Topological Properties

• Globularity: 0.0942458
• Sterimol/B1: 2.69118
• Sterimol/B2: 4.25458
• Sterimol/B3: 4.57809
• Sterimol/B4: 7.80384
• Sterimol/L: 19.962

Surface and Volume Properties

• Accessible surface: 751.66
• Positive charged surface: 478.075
• Negative charged surface: 273.585
• Volume: 492.5
• Hydrophobic surface: 367.22
• Hydrophilic surface: 384.44

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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