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MMsINC code: MMs01870995

Type: Ionized
Formula: C₂₂H₁₇O₅-

SMILES:

o1c(ccc1C(c1oc(cc1)C)c1oc(cc1)C)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H18O5/c1-13-7-9-18(25-13)21(19-10-8-14(2)26-19)20-12-11-17(27-20)15-5-3-4-6-16(15)22(23)24/h3-12,21H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9698 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -7.33679	SlogP: 4.29314	Reactive groups: 0

Topological Properties
Globularity: 0.275028	Sterimol/B1: 2.08204	Sterimol/B2: 3.92358	Sterimol/B3: 5.65586
Sterimol/B4: 10.7255	Sterimol/L: 13.7801

Surface and Volume Properties
Accessible surface: 602.618	Positive charged surface: 317.507	Negative charged surface: 285.111	Volume: 343.5
Hydrophobic surface: 548.266	Hydrophilic surface: 54.352

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

MMs01870994
IBS-ZINC03848501