MMsINC Database Search


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MMsINC code: MMs01613081

Type: Neutral
Formula: C₁₆H₂₂ClNO₂

SMILES:

Clc1ccc(cc1OCC(=O)NC1CCCCCC1)C

InChI:

InChI=1/C16H22ClNO2/c1-12-8-9-14(17)15(10-12)20-11-16(19)18-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4694 kcal/mol

Physical Properties
Molecular Weight: 295.81 g/mol	logS: -4.8024	SlogP: 3.86622	Reactive groups: 0

Topological Properties
Globularity: 0.0372376	Sterimol/B1: 2.23408	Sterimol/B2: 2.78325	Sterimol/B3: 3.72979
Sterimol/B4: 7.54268	Sterimol/L: 16.7721

Surface and Volume Properties
Accessible surface: 557.98	Positive charged surface: 351.59	Negative charged surface: 206.391	Volume: 290.75
Hydrophobic surface: 512.457	Hydrophilic surface: 45.523

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