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MMsINC code: MMs00739446

Type: Neutral
Formula: C₁₄H₂₂ClNO

SMILES:

Clc1ccccc1OCCCCNCCCC

InChI:

InChI=1/C14H22ClNO/c1-2-3-10-16-11-6-7-12-17-14-9-5-4-8-13(14)15/h4-5,8-9,16H,2-3,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4027 kcal/mol

Physical Properties
Molecular Weight: 255.789 g/mol	logS: -3.38423	SlogP: 3.8887	Reactive groups: 0

Topological Properties
Globularity: 0.0136632	Sterimol/B1: 2.38671	Sterimol/B2: 2.43355	Sterimol/B3: 3.49665
Sterimol/B4: 5.59132	Sterimol/L: 19.6334

Surface and Volume Properties
Accessible surface: 560.852	Positive charged surface: 377.801	Negative charged surface: 183.051	Volume: 268.75
Hydrophobic surface: 517.241	Hydrophilic surface: 43.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00739447
CHEMBRIDGE-ZINC02902489