MMsINC Database Search


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MMsINC code: MMs01748094

Type: Ionized
Formula: C₁₅H₁₉O₃-

SMILES:

O(C(C)C)c1ccc(cc1)C1(CCCC1)C(=O)[O-]

InChI:

InChI=1/C15H20O3/c1-11(2)18-13-7-5-12(6-8-13)15(14(16)17)9-3-4-10-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5444 kcal/mol

Physical Properties
Molecular Weight: 247.314 g/mol	logS: -3.71294	SlogP: 2.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0887583	Sterimol/B1: 2.68519	Sterimol/B2: 2.84342	Sterimol/B3: 4.53098
Sterimol/B4: 5.77064	Sterimol/L: 14.1592

Surface and Volume Properties
Accessible surface: 485.232	Positive charged surface: 308.328	Negative charged surface: 176.904	Volume: 252.875
Hydrophobic surface: 373.006	Hydrophilic surface: 112.226

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:

MMs01748093
IBS-ZINC00531994