MMsINC Database Search


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MMsINC code: MMs03524973

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1c2c(C=C(OC)C1=O)cc1c(occ1C)c2

InChI:

InChI=1/C13H10O4/c1-7-6-16-11-5-10-8(3-9(7)11)4-12(15-2)13(14)17-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1288 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -4.46321	SlogP: 2.64752	Reactive groups: 0

Topological Properties
Globularity: 0.0173329	Sterimol/B1: 2.06609	Sterimol/B2: 2.54845	Sterimol/B3: 2.66748
Sterimol/B4: 6.66238	Sterimol/L: 13.4999

Surface and Volume Properties
Accessible surface: 423.401	Positive charged surface: 247.794	Negative charged surface: 169.801	Volume: 208.625
Hydrophobic surface: 337.773	Hydrophilic surface: 85.628

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.