MMsINC Database Search


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MMsINC code: MMs01976521

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0457 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.66046	SlogP: 3.31682	Reactive groups: 1

Topological Properties
Globularity: 0.0048932	Sterimol/B1: 2.07879	Sterimol/B2: 2.5082	Sterimol/B3: 3.69261
Sterimol/B4: 5.23996	Sterimol/L: 15.7181

Surface and Volume Properties
Accessible surface: 476.249	Positive charged surface: 257.676	Negative charged surface: 218.573	Volume: 240.75
Hydrophobic surface: 381.818	Hydrophilic surface: 94.431

Pharmacophoric Properties
Hydrogen bond donors: 1	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.