MMsINC Database Search


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MMsINC code: MMs02231365

Type: Neutral
Formula: C₉H₈O₄

SMILES:

OC(=O)c1ccc(cc1C)C(O)=O

InChI:

InChI=1/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.001 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -1.7976	SlogP: 1.39142	Reactive groups: 0

Topological Properties
Globularity: 0.0125854	Sterimol/B1: 2.0991	Sterimol/B2: 2.36341	Sterimol/B3: 2.50473
Sterimol/B4: 6.03909	Sterimol/L: 11.4956

Surface and Volume Properties
Accessible surface: 353.191	Positive charged surface: 200.806	Negative charged surface: 152.384	Volume: 157.875
Hydrophobic surface: 169.781	Hydrophilic surface: 183.41

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02231366
NCID-ZINC01571182