MMsINC Database Search


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MMsINC code: MMs01085559

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(NC(=O)C)cc2)c(O)c2c1cccc2

InChI:

InChI=1/C19H15ClN2O3/c1-11(23)21-12-6-8-13(9-7-12)22-19(25)16-10-17(20)14-4-2-3-5-15(14)18(16)24/h2-10,24H,1H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.181 kcal/mol

Physical Properties
Molecular Weight: 354.793 g/mol	logS: -5.81454	SlogP: 4.4095	Reactive groups: 0

Topological Properties
Globularity: 0.0135419	Sterimol/B1: 2.76961	Sterimol/B2: 3.12196	Sterimol/B3: 3.45998
Sterimol/B4: 6.09828	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 583.772	Positive charged surface: 301.406	Negative charged surface: 272.099	Volume: 315.875
Hydrophobic surface: 463.41	Hydrophilic surface: 120.362

Pharmacophoric Properties
Hydrogen bond donors: 3	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.