MMsINC Database Search


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MMsINC code: MMs01250653

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

Clc1ccc(cc1)C(C)(C)c1ccc(O)cc1

InChI:

InChI=1/C15H15ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2717 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -4.90404	SlogP: 4.3715	Reactive groups: 0

Topological Properties
Globularity: 0.245013	Sterimol/B1: 2.25967	Sterimol/B2: 2.35145	Sterimol/B3: 4.88437
Sterimol/B4: 6.64426	Sterimol/L: 13.5001

Surface and Volume Properties
Accessible surface: 456.71	Positive charged surface: 236.34	Negative charged surface: 220.37	Volume: 242.875
Hydrophobic surface: 374.742	Hydrophilic surface: 81.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.