MMsINC Database Search


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MMsINC code: MMs02091195

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5387 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.00447296	Sterimol/B1: 2.36374	Sterimol/B2: 2.38603	Sterimol/B3: 2.9791
Sterimol/B4: 6.47867	Sterimol/L: 16.1766

Surface and Volume Properties
Accessible surface: 487.799	Positive charged surface: 291.714	Negative charged surface: 196.085	Volume: 247.5
Hydrophobic surface: 381.663	Hydrophilic surface: 106.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.