MMsINC Database Search


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MMsINC code: MMs00006763

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C=O

InChI:

InChI=1/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5921 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.54213	SlogP: 1.5249	Reactive groups: 1

Topological Properties
Globularity: 0.0307758	Sterimol/B1: 2.37665	Sterimol/B2: 2.38206	Sterimol/B3: 5.01409
Sterimol/B4: 5.97905	Sterimol/L: 11.6704

Surface and Volume Properties
Accessible surface: 403.661	Positive charged surface: 332.015	Negative charged surface: 71.6462	Volume: 186.25
Hydrophobic surface: 320.745	Hydrophilic surface: 82.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.