MMsINC Database Search


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MMsINC code: MMs03369334

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC1CCCCC1C

InChI:

InChI=1/C16H20ClNO/c1-12-6-2-5-9-15(12)18-16(19)11-10-13-7-3-4-8-14(13)17/h3-4,7-8,10-12,15H,2,5-6,9H2,1H3,(H,18,19)/b11-10+/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8553 kcal/mol

Physical Properties
Molecular Weight: 277.795 g/mol	logS: -4.44403	SlogP: 4.0481	Reactive groups: 0

Topological Properties
Globularity: 0.104612	Sterimol/B1: 2.31523	Sterimol/B2: 3.11747	Sterimol/B3: 5.74904
Sterimol/B4: 6.39555	Sterimol/L: 15.1329

Surface and Volume Properties
Accessible surface: 527.316	Positive charged surface: 301.298	Negative charged surface: 226.019	Volume: 277
Hydrophobic surface: 477.622	Hydrophilic surface: 49.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.