MMsINC Database Search


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MMsINC code: MMs00288492

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H14O4/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9894 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.36013	SlogP: 0.6079	Reactive groups: 0

Topological Properties
Globularity: 0.048751	Sterimol/B1: 2.83656	Sterimol/B2: 3.1485	Sterimol/B3: 3.61188
Sterimol/B4: 4.86916	Sterimol/L: 14.7537

Surface and Volume Properties
Accessible surface: 443.217	Positive charged surface: 271.35	Negative charged surface: 171.866	Volume: 208.25
Hydrophobic surface: 332.418	Hydrophilic surface: 110.799

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

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:

MMs00288491
ASINEX-ZINC03286654