MMsINC Database Search


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MMsINC code: MMs00257244

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C18H19Cl2NO2/c1-2-3-4-11-23-15-8-6-14(7-9-15)21-18(22)16-10-5-13(19)12-17(16)20/h5-10,12H,2-4,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1259 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -6.43325	SlogP: 5.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0129654	Sterimol/B1: 2.499	Sterimol/B2: 3.4594	Sterimol/B3: 3.57385
Sterimol/B4: 6.30451	Sterimol/L: 21.9799

Surface and Volume Properties
Accessible surface: 630.176	Positive charged surface: 335.72	Negative charged surface: 294.456	Volume: 327.125
Hydrophobic surface: 571.989	Hydrophilic surface: 58.187

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.