MMsINC Database Search


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MMsINC code: MMs00006567

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

Oc1cc(ccc1O)C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3/c14-11-7-6-10(8-12(11)15)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)=81.3059 kcal/mol

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

Topological Properties
Globularity: 0.0436683	Sterimol/B1: 2.71821	Sterimol/B2: 2.7837	Sterimol/B3: 3.32872
Sterimol/B4: 5.35303	Sterimol/L: 12.721

Surface and Volume Properties
Accessible surface: 414.841	Positive charged surface: 225.04	Negative charged surface: 189.801	Volume: 201.5
Hydrophobic surface: 282.314	Hydrophilic surface: 132.527

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.