MMsINC Database Search


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MMsINC code: MMs02319204

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1c2cc(ccc2OC1)CC(OC)=O

InChI:

InChI=1/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4934 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.78318	SlogP: 1.13077	Reactive groups: 1

Topological Properties
Globularity: 0.0801373	Sterimol/B1: 2.26936	Sterimol/B2: 2.85937	Sterimol/B3: 4.15908
Sterimol/B4: 4.60958	Sterimol/L: 13.4741

Surface and Volume Properties
Accessible surface: 393.515	Positive charged surface: 287.845	Negative charged surface: 105.669	Volume: 176.625
Hydrophobic surface: 297.887	Hydrophilic surface: 95.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.