MMsINC Database Search


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MMsINC code: MMs00459027

Type: Neutral
Formula: C₁₁H₈O₃

SMILES:

O1C(=CC(O)=CC1=O)c1ccccc1

InChI:

InChI=1/C11H8O3/c12-9-6-10(14-11(13)7-9)8-4-2-1-3-5-8/h1-7,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6676 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -2.98693	SlogP: 2.0262	Reactive groups: 0

Topological Properties
Globularity: 2.82608e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0991	Sterimol/B3: 3.59608
Sterimol/B4: 4.64454	Sterimol/L: 12.0821

Surface and Volume Properties
Accessible surface: 378.535	Positive charged surface: 189.754	Negative charged surface: 188.781	Volume: 175.25
Hydrophobic surface: 268.676	Hydrophilic surface: 109.859

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.