MMsINC Database Search


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MMsINC code: MMs02436188

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(C(=O)CC=C(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H14O4/c1-9(2)7-8-12(14)17-11-6-4-3-5-10(11)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6264 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -3.31329	SlogP: 1.3118	Reactive groups: 0

Topological Properties
Globularity: 0.0639064	Sterimol/B1: 2.78231	Sterimol/B2: 3.10945	Sterimol/B3: 3.64833
Sterimol/B4: 6.39978	Sterimol/L: 14.1885

Surface and Volume Properties
Accessible surface: 459.548	Positive charged surface: 256.571	Negative charged surface: 202.976	Volume: 227.625
Hydrophobic surface: 344.313	Hydrophilic surface: 115.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02436187
NCID-ZINC05064689