MMsINC Database Search


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MMsINC code: MMs00584765

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1C=C(C(=O)c2c1cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3585 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.30966	SlogP: 3.3114	Reactive groups: 1

Topological Properties
Globularity: 0.0251835	Sterimol/B1: 2.72737	Sterimol/B2: 2.85737	Sterimol/B3: 3.52008
Sterimol/B4: 4.04765	Sterimol/L: 16.5332

Surface and Volume Properties
Accessible surface: 468.853	Positive charged surface: 272.889	Negative charged surface: 195.964	Volume: 240.875
Hydrophobic surface: 429.243	Hydrophilic surface: 39.61

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.