PUBCHEM-ZINC05996175

MMsINC code: MMs03480159

• Type: Neutral
• Formula: C₁₈H₁₉NO₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2c(cccc2)c(OC(=O)NC)cc1
• InChI: InChI=1/C18H19NO9/c1-19-18(25)27-11-7-6-10(8-4-2-3-5-9(8)11)26-17-14(22)12(20)13(21)15(28-17)16(23)24/h2-7,12-15,17,20-22H,1H3,(H,19,25)(H,23,24)/t12-,13-,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=114.373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.348 g/mol
• logS: -3.06095
• SlogP: -0.171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792957
• Sterimol/B1: 2.34781
• Sterimol/B2: 3.08986
• Sterimol/B3: 5.59052
• Sterimol/B4: 8.15803
• Sterimol/L: 16.685

Surface and Volume Properties

• Accessible surface: 624.991
• Positive charged surface: 400.261
• Negative charged surface: 215.582
• Volume: 333.125
• Hydrophobic surface: 356.522
• Hydrophilic surface: 268.469

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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