MMsINC Database Search


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MMsINC code: MMs00577275

Type: Neutral
Formula: C₁₅H₂₂ClNO

SMILES:

ClCCCCCCCCC(=O)Nc1ccccc1

InChI:

InChI=1/C15H22ClNO/c16-13-9-4-2-1-3-8-12-15(18)17-14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8372 kcal/mol

Physical Properties
Molecular Weight: 267.8 g/mol	logS: -4.38514	SlogP: 4.5946	Reactive groups: 1

Topological Properties
Globularity: 0.0170697	Sterimol/B1: 2.61215	Sterimol/B2: 3.00306	Sterimol/B3: 3.22376
Sterimol/B4: 4.54096	Sterimol/L: 20.7572

Surface and Volume Properties
Accessible surface: 570.668	Positive charged surface: 372.381	Negative charged surface: 198.288	Volume: 280
Hydrophobic surface: 454.466	Hydrophilic surface: 116.202

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.