MMsINC Database Search


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MMsINC code: MMs00714575

Type: Neutral
Formula: C₁₅H₂₀ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CCCC)CC

InChI:

InChI=1/C15H20ClNO/c1-3-5-12-17(4-2)15(18)11-10-13-8-6-7-9-14(13)16/h6-11H,3-5,12H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3367 kcal/mol

Physical Properties
Molecular Weight: 265.784 g/mol	logS: -4.03654	SlogP: 4.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0544658	Sterimol/B1: 2.38693	Sterimol/B2: 3.72281	Sterimol/B3: 4.30982
Sterimol/B4: 6.73686	Sterimol/L: 16.6251

Surface and Volume Properties
Accessible surface: 530.949	Positive charged surface: 306.636	Negative charged surface: 224.313	Volume: 274.125
Hydrophobic surface: 461.386	Hydrophilic surface: 69.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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.