MMsINC Database Search


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MMsINC code: MMs02993635

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCc1ccccc1C(C)C

InChI:

InChI=1/C18H19Cl2NO2/c1-12(2)15-6-4-3-5-13(15)10-21-18(22)11-23-17-8-7-14(19)9-16(17)20/h3-9,12H,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3073 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -6.34867	SlogP: 5.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0943684	Sterimol/B1: 2.50952	Sterimol/B2: 3.66662	Sterimol/B3: 5.37028
Sterimol/B4: 6.91861	Sterimol/L: 17.7902

Surface and Volume Properties
Accessible surface: 611.192	Positive charged surface: 301.255	Negative charged surface: 309.937	Volume: 326.125
Hydrophobic surface: 520.743	Hydrophilic surface: 90.449

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.