MMsINC Database Search


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MMsINC code: MMs02100596

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)c(OCc2ccccc2)cc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H17Cl2NO3/c1-26-16-9-7-15(8-10-16)21(25)24-19-12-20(18(23)11-17(19)22)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.313 kcal/mol

Physical Properties
Molecular Weight: 402.277 g/mol	logS: -6.69211	SlogP: 6.0997	Reactive groups: 0

Topological Properties
Globularity: 0.0364389	Sterimol/B1: 3.32563	Sterimol/B2: 3.42932	Sterimol/B3: 3.90591
Sterimol/B4: 7.85569	Sterimol/L: 19.6852

Surface and Volume Properties
Accessible surface: 664.98	Positive charged surface: 338.856	Negative charged surface: 326.124	Volume: 359.125
Hydrophobic surface: 619.868	Hydrophilic surface: 45.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.