NCID-ZINC05496082

MMsINC code: MMs02467512

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₁
• SMILES: O1C(C)C(O)C(N)C(O)C1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H29NO11/c1-9-20(30)19(28)25(35)26(38-9)39-14-8-27(36,10(2)29)7-12-16(14)24(34)18-17(22(12)32)21(31)11-5-4-6-13(37-3)15(11)23(18)33/h4-6,9,14,19-20,25-26,30,32,34-36H,7-8,28H2,1-3H3/t9-,14-,19+,20+,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=202.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.525 g/mol
• logS: -3.63519
• SlogP: 0.09517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861922
• Sterimol/B1: 2.23356
• Sterimol/B2: 3.58799
• Sterimol/B3: 6.67732
• Sterimol/B4: 10.8757
• Sterimol/L: 16.9531

Surface and Volume Properties

• Accessible surface: 762.707
• Positive charged surface: 532.797
• Negative charged surface: 229.91
• Volume: 468
• Hydrophobic surface: 468.768
• Hydrophilic surface: 293.939

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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