MMsINC Database Search


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MMsINC code: MMs02356641

Type: Neutral
Formula: C₁₄H₁₉ClO₃

SMILES:

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

InChI:

InChI=1/C14H19ClO3/c1-3-4-10-18-13(17)12(16)14(2,15)11-8-6-5-7-9-11/h5-9,12,16H,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)=70.3753 kcal/mol

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

Topological Properties
Globularity: 0.0663217	Sterimol/B1: 2.44614	Sterimol/B2: 3.17705	Sterimol/B3: 4.95665
Sterimol/B4: 5.35099	Sterimol/L: 16.5399

Surface and Volume Properties
Accessible surface: 506.415	Positive charged surface: 300.617	Negative charged surface: 205.798	Volume: 262.125
Hydrophobic surface: 364.02	Hydrophilic surface: 142.395

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.