MMsINC Database Search


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MMsINC code: MMs00276919

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(OCC)cc1

InChI:

InChI=1/C11H14O4/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5421 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.39635	SlogP: 0.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0449865	Sterimol/B1: 3.29193	Sterimol/B2: 3.32314	Sterimol/B3: 3.59129
Sterimol/B4: 4.17735	Sterimol/L: 15.0598

Surface and Volume Properties
Accessible surface: 435.942	Positive charged surface: 261.37	Negative charged surface: 174.572	Volume: 204.25
Hydrophobic surface: 298.511	Hydrophilic surface: 137.431

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:

MMs00276918
ASINEX-ZINC02731908