MMsINC Database Search


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MMsINC code: MMs02753918

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C17H18ClNO2/c1-2-15(13-8-4-3-5-9-13)19-17(20)12-21-16-11-7-6-10-14(16)18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8089 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.639	SlogP: 4.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0569835	Sterimol/B1: 2.19357	Sterimol/B2: 2.43502	Sterimol/B3: 4.54679
Sterimol/B4: 7.30266	Sterimol/L: 16.5964

Surface and Volume Properties
Accessible surface: 567.079	Positive charged surface: 307.86	Negative charged surface: 259.219	Volume: 295.25
Hydrophobic surface: 516.388	Hydrophilic surface: 50.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.