MMsINC Database Search


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MMsINC code: MMs00044727

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1C=CC(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5165 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.53217	SlogP: 1.784	Reactive groups: 1

Topological Properties
Globularity: 0.00986749	Sterimol/B1: 2.37442	Sterimol/B2: 2.37551	Sterimol/B3: 3.75188
Sterimol/B4: 4.27347	Sterimol/L: 12.238

Surface and Volume Properties
Accessible surface: 358.647	Positive charged surface: 209.825	Negative charged surface: 148.822	Volume: 163.125
Hydrophobic surface: 304.35	Hydrophilic surface: 54.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.