MMsINC Database Search


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MMsINC code: MMs02575461

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(cc(OC(=O)CC)cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H14O4/c1-2-18(20)21-13-8-9-16-14(10-13)15(19)11-17(22-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7294 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.10378	SlogP: 3.6182	Reactive groups: 1

Topological Properties
Globularity: 0.0248703	Sterimol/B1: 2.29412	Sterimol/B2: 4.10973	Sterimol/B3: 4.1328
Sterimol/B4: 4.78622	Sterimol/L: 18.3496

Surface and Volume Properties
Accessible surface: 542.789	Positive charged surface: 304.925	Negative charged surface: 237.864	Volume: 277.875
Hydrophobic surface: 441.3	Hydrophilic surface: 101.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.