MMsINC Database Search


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MMsINC code: MMs00751017

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1c(C)c(Cl)ccc1NC(=O)c1ccc(OCCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3865 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -6.0785	SlogP: 5.73302	Reactive groups: 0

Topological Properties
Globularity: 0.0129519	Sterimol/B1: 2.63556	Sterimol/B2: 2.76349	Sterimol/B3: 3.49172
Sterimol/B4: 5.79973	Sterimol/L: 20.5681

Surface and Volume Properties
Accessible surface: 615.313	Positive charged surface: 331.468	Negative charged surface: 283.846	Volume: 326
Hydrophobic surface: 552.155	Hydrophilic surface: 63.158

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.