NCID-ZINC05759600

MMsINC code: MMs02495537

• Type: Neutral
• Formula: C₂₇H₃₅NO₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C(CC2N(CCc3c2cc(O)c(O)c3)C(=O)C)C1C=C
• InChI: InChI=1/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18+,21-,22+,23+,24+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=296.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.572 g/mol
• logS: -1.66221
• SlogP: -0.32283
• Reactive groups: 0

Topological Properties

• Globularity: 0.197913
• Sterimol/B1: 2.14783
• Sterimol/B2: 5.29591
• Sterimol/B3: 6.72047
• Sterimol/B4: 9.00008
• Sterimol/L: 16.5689

Surface and Volume Properties

• Accessible surface: 803.449
• Positive charged surface: 595.663
• Negative charged surface: 207.786
• Volume: 493
• Hydrophobic surface: 487.723
• Hydrophilic surface: 315.726

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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