MMsINC Database Search


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MMsINC code: MMs02794269

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1cc(ccc1)CCC(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0583 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.03806	SlogP: 3.63144	Reactive groups: 0

Topological Properties
Globularity: 0.0293721	Sterimol/B1: 2.90676	Sterimol/B2: 3.63609	Sterimol/B3: 3.68359
Sterimol/B4: 4.67964	Sterimol/L: 18.7713

Surface and Volume Properties
Accessible surface: 568.739	Positive charged surface: 307.865	Negative charged surface: 260.874	Volume: 288.125
Hydrophobic surface: 520.505	Hydrophilic surface: 48.234

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.