MMsINC Database Search


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MMsINC code: MMs00119790

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

Oc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(O)cc1

InChI:

InChI=1/C20H14O4/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.035 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -4.8066	SlogP: 3.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0472922	Sterimol/B1: 2.14672	Sterimol/B2: 2.88359	Sterimol/B3: 3.97513
Sterimol/B4: 5.66639	Sterimol/L: 17.815

Surface and Volume Properties
Accessible surface: 554.188	Positive charged surface: 291.914	Negative charged surface: 262.274	Volume: 297.25
Hydrophobic surface: 380.68	Hydrophilic surface: 173.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.