MMsINC Database Search


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MMsINC code: MMs02142175

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

o1c(ccc1Oc1ccccc1)C(O)=O

InChI:

InChI=1/C11H8O4/c12-11(13)9-6-7-10(15-9)14-8-4-2-1-3-5-8/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9317 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -3.19982	SlogP: 2.7701	Reactive groups: 0

Topological Properties
Globularity: 0.125188	Sterimol/B1: 3.50642	Sterimol/B2: 3.56219	Sterimol/B3: 3.89207
Sterimol/B4: 5.28223	Sterimol/L: 12.064

Surface and Volume Properties
Accessible surface: 409.828	Positive charged surface: 221.641	Negative charged surface: 188.187	Volume: 183.875
Hydrophobic surface: 296.059	Hydrophilic surface: 113.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02142176
MAYBRIDGE-ZINC00152762