MMsINC Database Search


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MMsINC code: MMs02836426

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OC)=O)C(=O)N(C1=O)c1cc(Cl)c(cc1)C

InChI:

InChI=1/C19H14Cl2N2O4/c1-10-6-7-13(9-14(10)20)23-17(24)15(21)16(18(23)25)22-12-5-3-4-11(8-12)19(26)27-2/h3-9,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.407 kcal/mol

Physical Properties
Molecular Weight: 405.237 g/mol	logS: -6.28662	SlogP: 3.97962	Reactive groups: 1

Topological Properties
Globularity: 0.031746	Sterimol/B1: 3.06199	Sterimol/B2: 3.42289	Sterimol/B3: 3.92597
Sterimol/B4: 8.42967	Sterimol/L: 19.1928

Surface and Volume Properties
Accessible surface: 628.737	Positive charged surface: 308.587	Negative charged surface: 320.15	Volume: 340.5
Hydrophobic surface: 514.33	Hydrophilic surface: 114.407

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.