MMsINC Database Search


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MMsINC code: MMs00676843

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(NC(=O)CC)cc2)c(O)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-2-15(21)18-12-6-3-10(4-7-12)16(22)19-13-9-11(17)5-8-14(13)20/h3-9,20H,2H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5887 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.13843	SlogP: 3.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0108946	Sterimol/B1: 2.53498	Sterimol/B2: 2.9102	Sterimol/B3: 3.01402
Sterimol/B4: 5.92809	Sterimol/L: 18.3888

Surface and Volume Properties
Accessible surface: 564.821	Positive charged surface: 307.939	Negative charged surface: 256.883	Volume: 286.25
Hydrophobic surface: 423.454	Hydrophilic surface: 141.367

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.