MMsINC Database Search


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MMsINC code: MMs00275206

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(CCCC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.823 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.70931	SlogP: 1.229	Reactive groups: 0

Topological Properties
Globularity: 0.0190226	Sterimol/B1: 2.3829	Sterimol/B2: 2.38374	Sterimol/B3: 4.11939
Sterimol/B4: 4.78468	Sterimol/L: 15.0385

Surface and Volume Properties
Accessible surface: 426.259	Positive charged surface: 254.347	Negative charged surface: 171.912	Volume: 195.125
Hydrophobic surface: 308.609	Hydrophilic surface: 117.65

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:

MMs00275205
ASINEX-ZINC02573333