MMsINC Database Search


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MMsINC code: MMs02992577

Type: Neutral
Formula: C₁₆H₂₂ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C16H22ClNO/c17-14-10-8-13(9-11-14)12-16(19)18-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3881 kcal/mol

Physical Properties
Molecular Weight: 279.811 g/mol	logS: -4.82835	SlogP: 4.11157	Reactive groups: 0

Topological Properties
Globularity: 0.124259	Sterimol/B1: 2.96459	Sterimol/B2: 3.34253	Sterimol/B3: 4.37876
Sterimol/B4: 5.08359	Sterimol/L: 15.3732

Surface and Volume Properties
Accessible surface: 523.908	Positive charged surface: 327.135	Negative charged surface: 196.773	Volume: 279.75
Hydrophobic surface: 490.088	Hydrophilic surface: 33.82

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.