MMsINC Database Search


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MMsINC code: MMs00628073

Type: Neutral
Formula: C₁₇H₂₂ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NC1CCCCCCC1

InChI:

InChI=1/C17H22ClNO/c18-15-8-6-7-14(13-15)11-12-17(20)19-16-9-4-2-1-3-5-10-16/h6-8,11-13,16H,1-5,9-10H2,(H,19,20)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7425 kcal/mol

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

Topological Properties
Globularity: 0.0578163	Sterimol/B1: 2.85068	Sterimol/B2: 3.22237	Sterimol/B3: 4.39526
Sterimol/B4: 5.85285	Sterimol/L: 16.5222

Surface and Volume Properties
Accessible surface: 545.384	Positive charged surface: 308.684	Negative charged surface: 236.7	Volume: 291.25
Hydrophobic surface: 504.888	Hydrophilic surface: 40.496

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.