MMsINC Database Search


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MMsINC code: MMs02808253

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

Clc1cc(OC(C(OCC)=O)(C)C)ccc1

InChI:

InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-6-9(13)8-10/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2733 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -3.55935	SlogP: 3.0605	Reactive groups: 0

Topological Properties
Globularity: 0.127186	Sterimol/B1: 3.16632	Sterimol/B2: 3.5675	Sterimol/B3: 3.80545
Sterimol/B4: 6.40362	Sterimol/L: 12.9137

Surface and Volume Properties
Accessible surface: 457.33	Positive charged surface: 257.094	Negative charged surface: 200.237	Volume: 226.5
Hydrophobic surface: 372.758	Hydrophilic surface: 84.572

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.