MMsINC Database Search


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MMsINC code: MMs00003513

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2cc(O)c(OC)cc2C=CC1=O

InChI:

InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.134 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.45943	SlogP: 1.333	Reactive groups: 0

Topological Properties
Globularity: 0.0156785	Sterimol/B1: 2.34807	Sterimol/B2: 2.40046	Sterimol/B3: 2.69546
Sterimol/B4: 5.77443	Sterimol/L: 12.1791

Surface and Volume Properties
Accessible surface: 373.726	Positive charged surface: 233.901	Negative charged surface: 139.825	Volume: 169.25
Hydrophobic surface: 249.605	Hydrophilic surface: 124.121

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.