MMsINC Database Search


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MMsINC code: MMs03540655

Type: Neutral
Formula: C₉H₆O₃

SMILES:

O1c2c(C=CC1=O)cccc2O

InChI:

InChI=1/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3232 kcal/mol

Physical Properties
Molecular Weight: 162.144 g/mol	logS: -2.40905	SlogP: 1.3244	Reactive groups: 0

Topological Properties
Globularity: 0.00703847	Sterimol/B1: 2.16665	Sterimol/B2: 2.2072	Sterimol/B3: 2.99741
Sterimol/B4: 5.38692	Sterimol/L: 10.025

Surface and Volume Properties
Accessible surface: 328.335	Positive charged surface: 171.862	Negative charged surface: 156.472	Volume: 145.125
Hydrophobic surface: 214.421	Hydrophilic surface: 113.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.