MMsINC Database Search


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MMsINC code: MMs01075055

Type: Neutral
Formula: C₁₂H₈O₃

SMILES:

O1c2c(C=CC1=O)cc1c(occ1C)c2

InChI:

InChI=1/C12H8O3/c1-7-6-14-11-5-10-8(4-9(7)11)2-3-12(13)15-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.572 kcal/mol

Physical Properties
Molecular Weight: 200.193 g/mol	logS: -4.3768	SlogP: 2.67342	Reactive groups: 0

Topological Properties
Globularity: 0.00855352	Sterimol/B1: 2.10227	Sterimol/B2: 2.51205	Sterimol/B3: 2.7156
Sterimol/B4: 5.65451	Sterimol/L: 12.5772

Surface and Volume Properties
Accessible surface: 382.578	Positive charged surface: 190.979	Negative charged surface: 185.793	Volume: 183.375
Hydrophobic surface: 304.751	Hydrophilic surface: 77.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.