MMsINC Database Search


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MMsINC code: MMs03245507

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₃

SMILES:

Clc1ccc(OC(C(OCCCl)=O)(C)C)cc1

InChI:

InChI=1/C12H14Cl2O3/c1-12(2,11(15)16-8-7-13)17-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.161 kcal/mol

Physical Properties
Molecular Weight: 277.147 g/mol	logS: -3.99742	SlogP: 3.2794	Reactive groups: 1

Topological Properties
Globularity: 0.129787	Sterimol/B1: 2.14933	Sterimol/B2: 3.74731	Sterimol/B3: 4.80985
Sterimol/B4: 6.22902	Sterimol/L: 13.0933

Surface and Volume Properties
Accessible surface: 481.732	Positive charged surface: 238.819	Negative charged surface: 242.913	Volume: 242.75
Hydrophobic surface: 359.229	Hydrophilic surface: 122.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.