NCID-ZINC05492716

MMsINC code: MMs02466149

• Type: Neutral
• Formula: C₂₇H₂₉NO₈
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)(C(=O)C)C
• InChI: InChI=1/C27H29NO8/c1-11-22(30)16(28)8-18(35-11)36-17-10-27(3,12(2)29)9-15-19(17)26(34)21-20(25(15)33)23(31)13-6-4-5-7-14(13)24(21)32/h4-7,11,16-18,22,30,33-34H,8-10,28H2,1-3H3/t11-,16+,17+,18-,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=152.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.528 g/mol
• logS: -4.14991
• SlogP: 2.39097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829386
• Sterimol/B1: 2.59245
• Sterimol/B2: 5.17464
• Sterimol/B3: 5.37306
• Sterimol/B4: 7.50265
• Sterimol/L: 17.4326

Surface and Volume Properties

• Accessible surface: 701.389
• Positive charged surface: 459.017
• Negative charged surface: 242.372
• Volume: 447.375
• Hydrophobic surface: 430.302
• Hydrophilic surface: 271.087

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0