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MMsINC code: MMs03373346

Type: Neutral
Formula: C₁₅H₁₉ClO₄

SMILES:

Clc1cc(ccc1OCC(C)C)C(=O)CC(C(O)=O)C

InChI:

InChI=1/C15H19ClO4/c1-9(2)8-20-14-5-4-11(7-12(14)16)13(17)6-10(3)15(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4295 kcal/mol

Physical Properties
Molecular Weight: 298.766 g/mol	logS: -3.16666	SlogP: 3.6683	Reactive groups: 0

Topological Properties
Globularity: 0.0239076	Sterimol/B1: 2.74669	Sterimol/B2: 2.8934	Sterimol/B3: 3.35904
Sterimol/B4: 5.92756	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 543.956	Positive charged surface: 318.434	Negative charged surface: 225.522	Volume: 280.625
Hydrophobic surface: 369.166	Hydrophilic surface: 174.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03373347
PUBCHEM-ZINC05759484