MMsINC Database Search


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MMsINC code: MMs01724846

Type: Neutral
Formula: C₁₆H₁₉ClO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2536 kcal/mol

Physical Properties
Molecular Weight: 294.778 g/mol	logS: -4.81829	SlogP: 4.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0486588	Sterimol/B1: 2.5263	Sterimol/B2: 3.62397	Sterimol/B3: 3.62637
Sterimol/B4: 6.39478	Sterimol/L: 17.6841

Surface and Volume Properties
Accessible surface: 524.064	Positive charged surface: 317.205	Negative charged surface: 206.859	Volume: 279.75
Hydrophobic surface: 393.975	Hydrophilic surface: 130.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01724847
FDA-ZINC00001067