MMsINC Database Search


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MMsINC code: MMs02356622

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

ClC(C(O)(C(OCCC)=O)C)c1ccccc1

InChI:

InChI=1/C13H17ClO3/c1-3-9-17-12(15)13(2,16)11(14)10-7-5-4-6-8-10/h4-8,11,16H,3,9H2,1-2H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4716 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -3.18554	SlogP: 2.7662	Reactive groups: 1

Topological Properties
Globularity: 0.0607069	Sterimol/B1: 3.65232	Sterimol/B2: 3.89147	Sterimol/B3: 3.89476
Sterimol/B4: 4.44074	Sterimol/L: 15.845

Surface and Volume Properties
Accessible surface: 483.977	Positive charged surface: 284.569	Negative charged surface: 199.408	Volume: 245.875
Hydrophobic surface: 349.261	Hydrophilic surface: 134.716

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.