MMsINC Database Search


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MMsINC code: MMs02308066

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

Oc1ccc(cc1)C(=O)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-14-8-6-13(7-9-14)16(19)11-10-15(18)12-4-2-1-3-5-12/h1-11,17H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0631 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.93291	SlogP: 3.014	Reactive groups: 1

Topological Properties
Globularity: 0.00114801	Sterimol/B1: 2.09734	Sterimol/B2: 2.23487	Sterimol/B3: 3.57191
Sterimol/B4: 4.27096	Sterimol/L: 17.1791

Surface and Volume Properties
Accessible surface: 500.223	Positive charged surface: 239.715	Negative charged surface: 260.508	Volume: 245
Hydrophobic surface: 376.748	Hydrophilic surface: 123.475

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.