MMsINC Database Search


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MMsINC code: MMs02548482

Type: Neutral
Formula: C₁₇H₁₇ClO

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C17H17ClO/c1-2-3-4-13-5-7-14(8-6-13)17(19)15-9-11-16(18)12-10-15/h5-12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5969 kcal/mol

Physical Properties
Molecular Weight: 272.775 g/mol	logS: -6.21156	SlogP: 4.91357	Reactive groups: 0

Topological Properties
Globularity: 0.0437663	Sterimol/B1: 2.49656	Sterimol/B2: 3.68608	Sterimol/B3: 4.27296
Sterimol/B4: 5.89721	Sterimol/L: 16.5438

Surface and Volume Properties
Accessible surface: 530.705	Positive charged surface: 286.639	Negative charged surface: 244.066	Volume: 273.625
Hydrophobic surface: 472.948	Hydrophilic surface: 57.757

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.