MMsINC Database Search


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MMsINC code: MMs02835928

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

ClC1=C(Nc2ccccc2)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C19H15ClN2O4/c1-2-26-19(25)12-7-6-10-14(11-12)22-17(23)15(20)16(18(22)24)21-13-8-4-3-5-9-13/h3-11,21H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.21 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -5.71907	SlogP: 3.4079	Reactive groups: 1

Topological Properties
Globularity: 0.0335872	Sterimol/B1: 3.28947	Sterimol/B2: 3.57185	Sterimol/B3: 3.9205
Sterimol/B4: 6.58493	Sterimol/L: 19.7615

Surface and Volume Properties
Accessible surface: 611.855	Positive charged surface: 317.466	Negative charged surface: 294.389	Volume: 329.625
Hydrophobic surface: 478.286	Hydrophilic surface: 133.569

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.