MMsINC Database Search


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MMsINC code: MMs01248252

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1Cl)CNc1ccc(O)cc1

InChI:

InChI=1/C21H19Cl2NO3/c1-26-20-11-14(12-24-16-6-8-17(25)9-7-16)10-19(23)21(20)27-13-15-4-2-3-5-18(15)22/h2-11,24-25H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.967 kcal/mol

Physical Properties
Molecular Weight: 404.293 g/mol	logS: -5.92453	SlogP: 6.4315	Reactive groups: 0

Topological Properties
Globularity: 0.055827	Sterimol/B1: 2.3236	Sterimol/B2: 3.99842	Sterimol/B3: 5.01381
Sterimol/B4: 8.33944	Sterimol/L: 20.9928

Surface and Volume Properties
Accessible surface: 688.056	Positive charged surface: 378.783	Negative charged surface: 309.273	Volume: 366.875
Hydrophobic surface: 612.189	Hydrophilic surface: 75.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.