NCID-ZINC06010376

MMsINC code: MMs02517168

• Type: Neutral
• Formula: C₁₉H₂₃NO₁₀
• SMILES: O1c2c(OC1)cc1c(C(=O)NC3C1C(OCC(=O)CC(O)C)C(O)C(O)C3O)c2O
• InChI: InChI=1/C19H23NO10/c1-6(21)2-7(22)4-28-18-10-8-3-9-17(30-5-29-9)13(23)11(8)19(27)20-12(10)14(24)15(25)16(18)26/h3,6,10,12,14-16,18,21,23-26H,2,4-5H2,1H3,(H,20,27)/t6-,10+,12+,14-,15-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=149.005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.39 g/mol
• logS: -1.20439
• SlogP: -1.862
• Reactive groups: 1

Topological Properties

• Globularity: 0.164946
• Sterimol/B1: 3.43467
• Sterimol/B2: 4.71609
• Sterimol/B3: 6.63236
• Sterimol/B4: 6.93791
• Sterimol/L: 14.7861

Surface and Volume Properties

• Accessible surface: 635.509
• Positive charged surface: 457.495
• Negative charged surface: 178.014
• Volume: 358.375
• Hydrophobic surface: 280.209
• Hydrophilic surface: 355.3

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0