MMsINC Database Search


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MMsINC code: MMs02091194

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)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)=76.357 kcal/mol

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

Topological Properties
Globularity: 0.00435614	Sterimol/B1: 2.36546	Sterimol/B2: 2.38425	Sterimol/B3: 3.55857
Sterimol/B4: 5.63722	Sterimol/L: 16.9052

Surface and Volume Properties
Accessible surface: 488.042	Positive charged surface: 291.417	Negative charged surface: 196.625	Volume: 248
Hydrophobic surface: 384.084	Hydrophilic surface: 103.958

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.