MMsINC Database Search


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MMsINC code: MMs02626379

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

Clc1cc2c(NC(=O)C(CCC)=C2OC2CCCCC2)cc1

InChI:

InChI=1/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7254 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -5.55442	SlogP: 5.1526	Reactive groups: 0

Topological Properties
Globularity: 0.129867	Sterimol/B1: 2.39168	Sterimol/B2: 3.39414	Sterimol/B3: 3.62372
Sterimol/B4: 10.4532	Sterimol/L: 12.3546

Surface and Volume Properties
Accessible surface: 536.471	Positive charged surface: 327.389	Negative charged surface: 209.082	Volume: 309.125
Hydrophobic surface: 450.722	Hydrophilic surface: 85.749

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.