MMsINC Database Search


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MMsINC code: MMs01745660

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

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

InChI:

InChI=1/C11H14O3/c1-3-8(2)14-10-6-4-5-9(7-10)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)=36.8599 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.5213	SlogP: 1.2274	Reactive groups: 0

Topological Properties
Globularity: 0.116275	Sterimol/B1: 2.48968	Sterimol/B2: 2.55469	Sterimol/B3: 4.5109
Sterimol/B4: 5.72649	Sterimol/L: 12.4212

Surface and Volume Properties
Accessible surface: 413.266	Positive charged surface: 234.574	Negative charged surface: 178.692	Volume: 194.375
Hydrophobic surface: 280.913	Hydrophilic surface: 132.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01745659
IBS-ZINC00523145