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MMsINC code: MMs02468610

Type: Tautomer
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(OC)cc(O)c1/C(/O)=C/C(=O)C

InChI:

InChI=1/C12H14O5/c1-7(13)4-9(14)12-10(15)5-8(16-2)6-11(12)17-3/h4-6,14-15H,1-3H3/b9-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9851 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.61586	SlogP: 1.8973	Reactive groups: 1

Topological Properties
Globularity: 0.0800038	Sterimol/B1: 2.32655	Sterimol/B2: 3.21365	Sterimol/B3: 4.52759
Sterimol/B4: 6.77446	Sterimol/L: 14.0485

Surface and Volume Properties
Accessible surface: 462.264	Positive charged surface: 338.704	Negative charged surface: 123.56	Volume: 223.125
Hydrophobic surface: 336.003	Hydrophilic surface: 126.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02468609
NCID-ZINC05500624