MMsINC Database Search


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MMsINC code: MMs02187948

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO₃

SMILES:

ClC(Cl)=CC1C(C)(C)C1C(OC(C#N)c1cc(Oc2ccccc2)ccc1)=O

InChI:

InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.623 kcal/mol

Physical Properties
Molecular Weight: 416.304 g/mol	logS: -6.97859	SlogP: 6.38238	Reactive groups: 0

Topological Properties
Globularity: 0.0697453	Sterimol/B1: 2.21262	Sterimol/B2: 3.01039	Sterimol/B3: 6.11903
Sterimol/B4: 6.56216	Sterimol/L: 20.0465

Surface and Volume Properties
Accessible surface: 708.727	Positive charged surface: 329.223	Negative charged surface: 379.504	Volume: 383.125
Hydrophobic surface: 617.989	Hydrophilic surface: 90.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.