MMsINC Database Search


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MMsINC code: MMs03580659

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(OC)cc2

InChI:

InChI=1/C21H14Cl2N2O3/c1-27-15-6-8-19-18(11-15)25-21(28-19)12-3-2-4-14(9-12)24-20(26)16-10-13(22)5-7-17(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)=103.647 kcal/mol

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

Topological Properties
Globularity: 0.0127509	Sterimol/B1: 3.51193	Sterimol/B2: 3.77221	Sterimol/B3: 3.80159
Sterimol/B4: 8.11668	Sterimol/L: 20.6369

Surface and Volume Properties
Accessible surface: 660.664	Positive charged surface: 336.902	Negative charged surface: 323.762	Volume: 356.75
Hydrophobic surface: 582.145	Hydrophilic surface: 78.519

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.