MMsINC Database Search


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MMsINC code: MMs00079994

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccccc1C(Oc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C16H15ClO2/c1-11(2)12-7-9-13(10-8-12)19-16(18)14-5-3-4-6-15(14)17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.671 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -5.73759	SlogP: 4.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0492223	Sterimol/B1: 2.71672	Sterimol/B2: 3.40041	Sterimol/B3: 3.59879
Sterimol/B4: 5.93327	Sterimol/L: 16.4338

Surface and Volume Properties
Accessible surface: 515.084	Positive charged surface: 278.636	Negative charged surface: 236.448	Volume: 265.125
Hydrophobic surface: 453.125	Hydrophilic surface: 61.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.