MMsINC Database Search


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MMsINC code: MMs03932673

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5439 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.06405	SlogP: 1.5767	Reactive groups: 1

Topological Properties
Globularity: 0.0187117	Sterimol/B1: 2.33876	Sterimol/B2: 2.40525	Sterimol/B3: 3.21579
Sterimol/B4: 5.45746	Sterimol/L: 10.9238

Surface and Volume Properties
Accessible surface: 370.378	Positive charged surface: 218.395	Negative charged surface: 151.982	Volume: 167.625
Hydrophobic surface: 238.083	Hydrophilic surface: 132.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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.