MMsINC Database Search


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MMsINC code: MMs00018118

Type: Ionized
Formula: C₂₀H₁₅O₄-

SMILES:

Oc1ccc(cc1)C(c1ccccc1C(=O)[O-])c1ccc(O)cc1

InChI:

InChI=1/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1857 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -4.64967	SlogP: 2.6415	Reactive groups: 0

Topological Properties
Globularity: 0.296853	Sterimol/B1: 2.43456	Sterimol/B2: 3.26394	Sterimol/B3: 6.54864
Sterimol/B4: 9.00128	Sterimol/L: 12.7476

Surface and Volume Properties
Accessible surface: 540.337	Positive charged surface: 280.061	Negative charged surface: 260.276	Volume: 304.5
Hydrophobic surface: 373.007	Hydrophilic surface: 167.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00018117
ACROSORGANICS-ZINC04284459