MMsINC Database Search


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MMsINC code: MMs03133319

Type: Tautomer
Formula: C₁₁H₁₂O₃

SMILES:

Oc1cc(ccc1C(=O)\C=C(/O)\C)C

InChI:

InChI=1/C11H12O3/c1-7-3-4-9(10(13)5-7)11(14)6-8(2)12/h3-6,12-13H,1-2H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3666 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.98902	SlogP: 2.34512	Reactive groups: 1

Topological Properties
Globularity: 0.0136023	Sterimol/B1: 2.44976	Sterimol/B2: 2.50674	Sterimol/B3: 3.12699
Sterimol/B4: 5.15887	Sterimol/L: 13.4626

Surface and Volume Properties
Accessible surface: 407.947	Positive charged surface: 241.002	Negative charged surface: 166.945	Volume: 189.5
Hydrophobic surface: 300.331	Hydrophilic surface: 107.616

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:

MMs03133315
PUBCHEM-ZINC04552330