MMsINC Database Search


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MMsINC code: MMs03204707

Type: Tautomer
Formula: C₁₄H₁₆O₄

SMILES:

Oc1ccc(O)cc1CC/C(/O)=C\1/CCCC/1=O

InChI:

InChI=1/C14H16O4/c15-10-5-7-12(16)9(8-10)4-6-14(18)11-2-1-3-13(11)17/h5,7-8,15-16,18H,1-4,6H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9094 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -1.21322	SlogP: 2.59547	Reactive groups: 1

Topological Properties
Globularity: 0.0374178	Sterimol/B1: 2.67476	Sterimol/B2: 3.0666	Sterimol/B3: 3.406
Sterimol/B4: 5.40374	Sterimol/L: 14.1023

Surface and Volume Properties
Accessible surface: 461.416	Positive charged surface: 284.235	Negative charged surface: 177.181	Volume: 236.5
Hydrophobic surface: 308.536	Hydrophilic surface: 152.88

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03204706
PUBCHEM-ZINC05117102