MMsINC Database Search


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MMsINC code: MMs00538304

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)cnc1Oc1ccc(OC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C22H19Cl2NO3/c1-22(2,3)15-6-4-14(5-7-15)21(26)28-18-10-8-17(9-11-18)27-20-19(24)12-16(23)13-25-20/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.993 kcal/mol

Physical Properties
Molecular Weight: 416.304 g/mol	logS: -7.82293	SlogP: 6.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0326792	Sterimol/B1: 2.85978	Sterimol/B2: 3.71892	Sterimol/B3: 4.5127
Sterimol/B4: 5.562	Sterimol/L: 21.02

Surface and Volume Properties
Accessible surface: 691.82	Positive charged surface: 354.181	Negative charged surface: 337.639	Volume: 377.125
Hydrophobic surface: 600.563	Hydrophilic surface: 91.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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.