MMsINC Database Search


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MMsINC code: MMs00050466

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

O(C(=O)c1ccc(O)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8526 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.13699	SlogP: 2.6114	Reactive groups: 0

Topological Properties
Globularity: 0.0549462	Sterimol/B1: 2.90097	Sterimol/B2: 3.05793	Sterimol/B3: 3.36293
Sterimol/B4: 3.53138	Sterimol/L: 14.7454

Surface and Volume Properties
Accessible surface: 430.173	Positive charged surface: 235.663	Negative charged surface: 194.51	Volume: 205.625
Hydrophobic surface: 347.55	Hydrophilic surface: 82.623

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.