MMsINC Database Search


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MMsINC code: MMs02983239

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(OC)cc2

InChI:

InChI=1/C21H14Cl2N2O3/c1-27-15-7-9-19-18(11-15)25-21(28-19)12-2-5-14(6-3-12)24-20(26)16-10-13(22)4-8-17(16)23/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.749 kcal/mol

Physical Properties
Molecular Weight: 413.26 g/mol	logS: -8.1895	SlogP: 6.0625	Reactive groups: 0

Topological Properties
Globularity: 0.00696078	Sterimol/B1: 3.03437	Sterimol/B2: 3.20891	Sterimol/B3: 4.35631
Sterimol/B4: 4.97762	Sterimol/L: 22.439

Surface and Volume Properties
Accessible surface: 653.478	Positive charged surface: 330.387	Negative charged surface: 323.091	Volume: 355.125
Hydrophobic surface: 580.131	Hydrophilic surface: 73.347

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.