MMsINC Database Search


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MMsINC code: MMs02709139

Type: Neutral
Formula: C₁₇H₂₂ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC1CCCCCCC1

InChI:

InChI=1/C17H22ClNO/c18-16-11-7-6-8-14(16)12-13-17(20)19-15-9-4-2-1-3-5-10-15/h6-8,11-13,15H,1-5,9-10H2,(H,19,20)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.756 kcal/mol

Physical Properties
Molecular Weight: 291.822 g/mol	logS: -5.2727	SlogP: 4.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0582222	Sterimol/B1: 2.61736	Sterimol/B2: 3.66297	Sterimol/B3: 3.95728
Sterimol/B4: 6.22258	Sterimol/L: 16.514

Surface and Volume Properties
Accessible surface: 541	Positive charged surface: 307.978	Negative charged surface: 233.022	Volume: 291.625
Hydrophobic surface: 500.3	Hydrophilic surface: 40.7

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.