MMsINC Database Search


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MMsINC code: MMs00003522

Type: Neutral
Formula: C₉H₆O₄

SMILES:

O1c2cc(O)c(O)cc2C=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9709 kcal/mol

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

Topological Properties
Globularity: 0.00968612	Sterimol/B1: 2.16068	Sterimol/B2: 2.30564	Sterimol/B3: 2.68745
Sterimol/B4: 5.22871	Sterimol/L: 10.4614

Surface and Volume Properties
Accessible surface: 342.088	Positive charged surface: 186.778	Negative charged surface: 155.31	Volume: 150
Hydrophobic surface: 178.235	Hydrophilic surface: 163.853

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.