MMsINC Database Search


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MMsINC code: MMs00016649

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

Oc1ccc(cc1)C(c1ccccc1C(O)=O)=C1C=CC(=O)C=C1

InChI:

InChI=1/C20H14O4/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/h1-12,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.474 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -5.06407	SlogP: 3.40469	Reactive groups: 1

Topological Properties
Globularity: 0.299895	Sterimol/B1: 2.35565	Sterimol/B2: 2.57101	Sterimol/B3: 6.58799
Sterimol/B4: 9.80903	Sterimol/L: 12.1421

Surface and Volume Properties
Accessible surface: 531.605	Positive charged surface: 282.411	Negative charged surface: 246.934	Volume: 297.5
Hydrophobic surface: 363.293	Hydrophilic surface: 168.312

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00016650
ACROSORGANICS-ZINC04143879