MMsINC Database Search


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MMsINC code: MMs00714482

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

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

InChI:

InChI=1/C17H24ClNO/c1-3-5-13-19(14-6-4-2)17(20)12-11-15-9-7-8-10-16(15)18/h7-12H,3-6,13-14H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9638 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.75353	SlogP: 4.782	Reactive groups: 0

Topological Properties
Globularity: 0.0641277	Sterimol/B1: 2.43384	Sterimol/B2: 3.64201	Sterimol/B3: 4.42349
Sterimol/B4: 9.13977	Sterimol/L: 16.6406

Surface and Volume Properties
Accessible surface: 594.4	Positive charged surface: 353.044	Negative charged surface: 241.356	Volume: 308.125
Hydrophobic surface: 521.22	Hydrophilic surface: 73.18

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.