MMsINC Database Search


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MMsINC code: MMs01724847

Type: Ionized
Formula: C₁₆H₁₈ClO₃-

SMILES:

Clc1cc(ccc1C1CCCCC1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C16H19ClO3/c17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8679 kcal/mol

Physical Properties
Molecular Weight: 293.77 g/mol	logS: -5.07874	SlogP: 3.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0547898	Sterimol/B1: 2.53371	Sterimol/B2: 3.64151	Sterimol/B3: 3.65085
Sterimol/B4: 6.39631	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 517.976	Positive charged surface: 298.837	Negative charged surface: 219.139	Volume: 279.875
Hydrophobic surface: 390.469	Hydrophilic surface: 127.507

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:

MMs01724846
FDA-ZINC00001067