MMsINC Database Search


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MMsINC code: MMs01668927

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CCN1c2c(OC1=O)cccc2

InChI:

InChI=1/C17H14Cl2N2O3/c18-12-6-5-11(13(19)9-12)10-20-16(22)7-8-21-14-3-1-2-4-15(14)24-17(21)23/h1-6,9H,7-8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0508 kcal/mol

Physical Properties
Molecular Weight: 365.216 g/mol	logS: -5.34734	SlogP: 4.2851	Reactive groups: 0

Topological Properties
Globularity: 0.0567657	Sterimol/B1: 2.44494	Sterimol/B2: 3.17276	Sterimol/B3: 4.44698
Sterimol/B4: 6.89731	Sterimol/L: 17.9747

Surface and Volume Properties
Accessible surface: 592.108	Positive charged surface: 274.206	Negative charged surface: 317.902	Volume: 314.375
Hydrophobic surface: 480.793	Hydrophilic surface: 111.315

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

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Ions/Tautomers related molecules: no related molecules available.