MMsINC Database Search


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MMsINC code: MMs00056814

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4075 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.23961	SlogP: 2.9939	Reactive groups: 1

Topological Properties
Globularity: 0.00287334	Sterimol/B1: 2.09996	Sterimol/B2: 2.2649	Sterimol/B3: 2.5691
Sterimol/B4: 5.90779	Sterimol/L: 14.6233

Surface and Volume Properties
Accessible surface: 467.625	Positive charged surface: 244.421	Negative charged surface: 223.204	Volume: 233.375
Hydrophobic surface: 350.54	Hydrophilic surface: 117.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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.