PUBCHEM-ZINC05761759

MMsINC code: MMs03375102

• Type: Ionized
• Formula: C₂₁H₁₇O₇-
• SMILES: Oc1c2c(cc(C\C(=C\C)\CC)c1C(=O)[O-])C(=O)c1c(C2=O)c(O)cc(O)c1
• InChI: InChI=1/C21H18O7/c1-3-9(4-2)5-10-6-12-17(19(25)15(10)21(27)28)20(26)16-13(18(12)24)7-11(22)8-14(16)23/h3,6-8,22-23,25H,4-5H2,1-2H3,(H,27,28)/p-1/b9-3-

Potential Energy
Epot(MMFF94)=49.0189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.36 g/mol
• logS: -5.67663
• SlogP: 1.84107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967192
• Sterimol/B1: 2.49223
• Sterimol/B2: 3.88003
• Sterimol/B3: 6.48814
• Sterimol/B4: 7.26949
• Sterimol/L: 15.7858

Surface and Volume Properties

• Accessible surface: 587.002
• Positive charged surface: 338.544
• Negative charged surface: 248.457
• Volume: 336.25
• Hydrophobic surface: 318.411
• Hydrophilic surface: 268.591

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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