MMsINC Database Search


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MMsINC code: MMs02709177

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC1CCCCCC1

InChI:

InChI=1/C16H20ClNO/c17-15-10-6-5-7-13(15)11-12-16(19)18-14-8-3-1-2-4-9-14/h5-7,10-12,14H,1-4,8-9H2,(H,18,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5455 kcal/mol

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

Topological Properties
Globularity: 0.0381226	Sterimol/B1: 2.48306	Sterimol/B2: 2.88909	Sterimol/B3: 3.81223
Sterimol/B4: 6.22931	Sterimol/L: 16.887

Surface and Volume Properties
Accessible surface: 527.781	Positive charged surface: 303.16	Negative charged surface: 224.62	Volume: 277.25
Hydrophobic surface: 486.12	Hydrophilic surface: 41.661

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.