MMsINC Database Search


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MMsINC code: MMs02657864

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(C(=O)C=C1C)c(O)cc(OC)c2

InChI:

InChI=1/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.734 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.47638	SlogP: 1.8797	Reactive groups: 1

Topological Properties
Globularity: 0.016522	Sterimol/B1: 2.2897	Sterimol/B2: 2.50111	Sterimol/B3: 2.76876
Sterimol/B4: 5.73359	Sterimol/L: 12.9642

Surface and Volume Properties
Accessible surface: 397.874	Positive charged surface: 257.932	Negative charged surface: 139.942	Volume: 186.25
Hydrophobic surface: 307.044	Hydrophilic surface: 90.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.