MMsINC Database Search


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MMsINC code: MMs03684103

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C19H20Cl2N2O4/c1-10(2)18(24)23-15-6-5-12(9-16(15)26-3)22-19(25)11-7-13(20)17(27-4)14(21)8-11/h5-10H,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.256 kcal/mol

Physical Properties
Molecular Weight: 411.285 g/mol	logS: -5.5372	SlogP: 4.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0191728	Sterimol/B1: 2.92597	Sterimol/B2: 3.34721	Sterimol/B3: 3.41276
Sterimol/B4: 8.04028	Sterimol/L: 20.5902

Surface and Volume Properties
Accessible surface: 679.041	Positive charged surface: 406.074	Negative charged surface: 272.967	Volume: 361.625
Hydrophobic surface: 556.251	Hydrophilic surface: 122.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.