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FRINTON-ZINC05114151

MMsINC code: MMs01728125

Type: Tautomer
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccccc1/C(/O)=C\C(=O)C

InChI:

InChI=1/C10H10O3/c1-7(11)6-10(13)8-4-2-3-5-9(8)12/h2-6,12-13H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.5151	SlogP: 1.8801	Reactive groups: 1

Topological Properties
Globularity: 0.232396	Sterimol/B1: 2.6729	Sterimol/B2: 2.75327	Sterimol/B3: 4.70248
Sterimol/B4: 5.39358	Sterimol/L: 10.6859

Surface and Volume Properties
Accessible surface: 372.844	Positive charged surface: 227.115	Negative charged surface: 145.729	Volume: 171.375
Hydrophobic surface: 266.895	Hydrophilic surface: 105.949

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

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Parent related molecule:

MMs01728122
FRINTON-ZINC05114151