MMsINC Database Search


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MMsINC code: MMs02184991

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O=C(CC(=O)C(=O)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H14O4/c19-15(13-7-3-1-4-8-13)11-17(21)18(22)12-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0039 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.21558	SlogP: 2.6706	Reactive groups: 1

Topological Properties
Globularity: 0.0035465	Sterimol/B1: 2.37362	Sterimol/B2: 2.37697	Sterimol/B3: 3.49224
Sterimol/B4: 4.33628	Sterimol/L: 19.2986

Surface and Volume Properties
Accessible surface: 550.333	Positive charged surface: 288.63	Negative charged surface: 261.703	Volume: 280.125
Hydrophobic surface: 427.505	Hydrophilic surface: 122.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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.