MMsINC Database Search


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MMsINC code: MMs00008260

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

Oc1c2c(C(=O)C=CC2=O)c(O)cc1

InChI:

InChI=1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2691 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -1.92546	SlogP: 1.033	Reactive groups: 1

Topological Properties
Globularity: 0.0123736	Sterimol/B1: 2.15735	Sterimol/B2: 2.27412	Sterimol/B3: 3.83525
Sterimol/B4: 5.20629	Sterimol/L: 9.8131

Surface and Volume Properties
Accessible surface: 343.942	Positive charged surface: 185.185	Negative charged surface: 158.757	Volume: 158.625
Hydrophobic surface: 185.275	Hydrophilic surface: 158.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.