MMsINC Database Search


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MMsINC code: MMs00446310

Type: Neutral
Formula: C₉H₆O₄

SMILES:

O1c2c(ccc(O)c2)C(O)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6468 kcal/mol

Physical Properties
Molecular Weight: 178.143 g/mol	logS: -2.08313	SlogP: 1.2101	Reactive groups: 0

Topological Properties
Globularity: 0.00574339	Sterimol/B1: 2.12809	Sterimol/B2: 2.23705	Sterimol/B3: 2.83526
Sterimol/B4: 5.42498	Sterimol/L: 10.6597

Surface and Volume Properties
Accessible surface: 338.864	Positive charged surface: 184.155	Negative charged surface: 154.709	Volume: 150.25
Hydrophobic surface: 177.533	Hydrophilic surface: 161.331

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.