MMsINC Database Search


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MMsINC code: MMs02356612

Type: Neutral
Formula: C₁₄H₁₉ClO₃

SMILES:

ClC(C(O)(C(OCCCC)=O)C)c1ccccc1

InChI:

InChI=1/C14H19ClO3/c1-3-4-10-18-13(16)14(2,17)12(15)11-8-6-5-7-9-11/h5-9,12,17H,3-4,10H2,1-2H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9051 kcal/mol

Physical Properties
Molecular Weight: 270.756 g/mol	logS: -3.70076	SlogP: 3.1563	Reactive groups: 1

Topological Properties
Globularity: 0.118094	Sterimol/B1: 3.25704	Sterimol/B2: 4.24864	Sterimol/B3: 4.6595
Sterimol/B4: 5.98251	Sterimol/L: 13.9721

Surface and Volume Properties
Accessible surface: 513.097	Positive charged surface: 311.991	Negative charged surface: 201.106	Volume: 262.875
Hydrophobic surface: 381.828	Hydrophilic surface: 131.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.