MMsINC Database Search


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MMsINC code: MMs02330315

Type: Neutral
Formula: C₉H₆O₄

SMILES:

O1c2c(C=CC1=O)c(O)cc(O)c2

InChI:

InChI=1/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1801 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -2.0471	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0125036	Sterimol/B1: 2.16641	Sterimol/B2: 2.23914	Sterimol/B3: 3.46235
Sterimol/B4: 4.98088	Sterimol/L: 10.4659

Surface and Volume Properties
Accessible surface: 342.116	Positive charged surface: 186.663	Negative charged surface: 155.453	Volume: 150.75
Hydrophobic surface: 178.022	Hydrophilic surface: 164.094

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.