MMsINC Database Search


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MMsINC code: MMs00059549

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

o1c2c(cc(O)cc2)c(C(O)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.647 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.75105	SlogP: 2.14502	Reactive groups: 0

Topological Properties
Globularity: 0.0390167	Sterimol/B1: 2.84444	Sterimol/B2: 2.89273	Sterimol/B3: 2.98728
Sterimol/B4: 5.62173	Sterimol/L: 10.6605

Surface and Volume Properties
Accessible surface: 381.659	Positive charged surface: 199.955	Negative charged surface: 176.168	Volume: 169.875
Hydrophobic surface: 228.616	Hydrophilic surface: 153.043

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00059550
ASINEX-ZINC00028374