MMsINC Database Search


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MMsINC code: MMs02989231

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H20ClNO/c17-14-10-7-13(8-11-14)9-12-16(19)18-15-5-3-1-2-4-6-15/h7-12,15H,1-6H2,(H,18,19)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0461 kcal/mol

Physical Properties
Molecular Weight: 277.795 g/mol	logS: -4.75748	SlogP: 4.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0356016	Sterimol/B1: 2.6797	Sterimol/B2: 2.71277	Sterimol/B3: 3.59768
Sterimol/B4: 5.04524	Sterimol/L: 17.9969

Surface and Volume Properties
Accessible surface: 530.954	Positive charged surface: 302.801	Negative charged surface: 228.153	Volume: 280.375
Hydrophobic surface: 489.088	Hydrophilic surface: 41.866

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.