MMsINC Database Search


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MMsINC code: MMs01945663

Type: Ionized
Formula: C₁₈H₁₅O₅-

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H16O5/c1-22-14-8-9-15(17(11-14)23-2)16(19)10-5-12-3-6-13(7-4-12)18(20)21/h3-11H,1-2H3,(H,20,21)/p-1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1142 kcal/mol

Physical Properties
Molecular Weight: 311.313 g/mol	logS: -4.29412	SlogP: 1.9634	Reactive groups: 1

Topological Properties
Globularity: 0.079924	Sterimol/B1: 3.29858	Sterimol/B2: 3.44884	Sterimol/B3: 5.20351
Sterimol/B4: 5.87011	Sterimol/L: 18.7491

Surface and Volume Properties
Accessible surface: 578.055	Positive charged surface: 347.851	Negative charged surface: 230.204	Volume: 294.875
Hydrophobic surface: 445.377	Hydrophilic surface: 132.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01945662
IBS-ZINC05400086