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MMsINC code: MMs02126597

Type: Tautomer
Formula: C₁₂H₁₀O₃

SMILES:

O=C1c2c(cccc2)C(=O)C1=C(O)CC

InChI:

InChI=1/C12H10O3/c1-2-9(13)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9799 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -2.54216	SlogP: 2.2877	Reactive groups: 1

Topological Properties
Globularity: 0.0401759	Sterimol/B1: 2.12997	Sterimol/B2: 3.30384	Sterimol/B3: 3.4823
Sterimol/B4: 5.216	Sterimol/L: 12.2909

Surface and Volume Properties
Accessible surface: 386.389	Positive charged surface: 214.736	Negative charged surface: 171.653	Volume: 190.125
Hydrophobic surface: 263.504	Hydrophilic surface: 122.885

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02126595
MAYBRIDGE-ZINC00040586