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MMsINC code: MMs00513591

Type: Ionized
Formula: C₂₁H₁₇O₇-

SMILES:

O1C(=O)C(=Cc2oc(cc2)-c2ccc(cc2)C(=O)[O-])C(OC12CCCCC2)=O

InChI:

InChI=1/C21H18O7/c22-18(23)14-6-4-13(5-7-14)17-9-8-15(26-17)12-16-19(24)27-21(28-20(16)25)10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4004 kcal/mol

Physical Properties
Molecular Weight: 381.36 g/mol	logS: -6.74273	SlogP: 2.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0402919	Sterimol/B1: 3.41963	Sterimol/B2: 3.48135	Sterimol/B3: 5.18676
Sterimol/B4: 6.979	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 619.034	Positive charged surface: 335.389	Negative charged surface: 283.644	Volume: 338.25
Hydrophobic surface: 447.404	Hydrophilic surface: 171.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00513590
CHEMBLOCK-ZINC01072029