MMsINC Database Search


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MMsINC code: MMs02836454

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₄

SMILES:

ClC1=C(Nc2ccc(Cl)cc2)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C19H14Cl2N2O4/c1-2-27-19(26)11-4-3-5-14(10-11)23-17(24)15(21)16(18(23)25)22-13-8-6-12(20)7-9-13/h3-10,22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2961 kcal/mol

Physical Properties
Molecular Weight: 405.237 g/mol	logS: -6.45336	SlogP: 4.0613	Reactive groups: 1

Topological Properties
Globularity: 0.0343479	Sterimol/B1: 3.42724	Sterimol/B2: 3.61945	Sterimol/B3: 4.28409
Sterimol/B4: 6.63275	Sterimol/L: 19.7636

Surface and Volume Properties
Accessible surface: 648.285	Positive charged surface: 303.124	Negative charged surface: 345.161	Volume: 342.875
Hydrophobic surface: 513.069	Hydrophilic surface: 135.216

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.