MMsINC Database Search


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MMsINC code: MMs00702039

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1cc(ccc1)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C17H18ClNO/c18-16-11-6-10-15(13-16)17(20)19-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3325 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.81166	SlogP: 4.09267	Reactive groups: 0

Topological Properties
Globularity: 0.0361284	Sterimol/B1: 3.4729	Sterimol/B2: 3.6171	Sterimol/B3: 3.61957
Sterimol/B4: 5.64391	Sterimol/L: 18.7617

Surface and Volume Properties
Accessible surface: 569.144	Positive charged surface: 307.209	Negative charged surface: 261.935	Volume: 288.25
Hydrophobic surface: 524.702	Hydrophilic surface: 44.442

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.