NCID-ZINC04715049

MMsINC code: MMs02395997

• Type: Ionized
• Formula: C₂₇H₃₆N₃O₁₁+
• SMILES: OC12C(CC3C(C1=O)=C(O)c1c(cccc1O)C3(O)C)C([NH+](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/h4-6,13-14,18-19,29,31-35,40-41H,7-11H2,1-3H3,(H,28,39)/p+1/t13-,14-,18-,19-,25+,27-/m0/s1

Potential Energy
Epot(MMFF94)=76.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.595 g/mol
• logS: -1.22419
• SlogP: -4.2097
• Reactive groups: 1

Topological Properties

• Globularity: 0.0866082
• Sterimol/B1: 2.38227
• Sterimol/B2: 5.45216
• Sterimol/B3: 6.63341
• Sterimol/B4: 6.97332
• Sterimol/L: 20.5901

Surface and Volume Properties

• Accessible surface: 799.893
• Positive charged surface: 565.671
• Negative charged surface: 234.222
• Volume: 508
• Hydrophobic surface: 406.884
• Hydrophilic surface: 393.009

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 1
• 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