MMsINC Database Search


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MMsINC code: MMs02214644

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

Oc1ccc(O)cc1C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0625 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -2.73379	SlogP: 2.3288	Reactive groups: 0

Topological Properties
Globularity: 0.178968	Sterimol/B1: 2.97475	Sterimol/B2: 3.26609	Sterimol/B3: 4.94088
Sterimol/B4: 5.04845	Sterimol/L: 12.3472

Surface and Volume Properties
Accessible surface: 421.503	Positive charged surface: 228.982	Negative charged surface: 192.521	Volume: 201.875
Hydrophobic surface: 296.065	Hydrophilic surface: 125.438

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.