PUBCHEM-ZINC04497826

MMsINC code: MMs03126226

• Type: Neutral
• Formula: C₁₉H₂₇NO₁₂
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1ccc(cc1)C(O)=O
• InChI: InChI=1/C19H27NO12/c21-5-9-11(23)12(24)15(27)19(31-9)32-16-10(6-22)30-17(14(26)13(16)25)20-8-3-1-7(2-4-8)18(28)29/h1-4,9-17,19-27H,5-6H2,(H,28,29)/t9-,10-,11+,12+,13-,14-,15+,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=161.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.42 g/mol
• logS: -0.22002
• SlogP: -3.5792
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781698
• Sterimol/B1: 3.99397
• Sterimol/B2: 4.07623
• Sterimol/B3: 4.31992
• Sterimol/B4: 5.98032
• Sterimol/L: 19.6985

Surface and Volume Properties

• Accessible surface: 701.201
• Positive charged surface: 498.22
• Negative charged surface: 202.981
• Volume: 387.75
• Hydrophobic surface: 306.618
• Hydrophilic surface: 394.583

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0