MMsINC Database Search


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MMsINC code: MMs02338836

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

Clc1ccc(cc1)CCC(O)c1ccccc1

InChI:

InChI=1/C15H15ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-7,9-10,15,17H,8,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2772 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -3.92133	SlogP: 4.10167	Reactive groups: 0

Topological Properties
Globularity: 0.113741	Sterimol/B1: 2.84447	Sterimol/B2: 3.54057	Sterimol/B3: 3.85167
Sterimol/B4: 4.91595	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 486.308	Positive charged surface: 235.711	Negative charged surface: 250.597	Volume: 245
Hydrophobic surface: 449.501	Hydrophilic surface: 36.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.