MMsINC Database Search


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MMsINC code: MMs00587514

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)C(OCC)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3734 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.69528	SlogP: 4.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0418594	Sterimol/B1: 2.45272	Sterimol/B2: 3.66474	Sterimol/B3: 3.77313
Sterimol/B4: 7.41291	Sterimol/L: 17.7677

Surface and Volume Properties
Accessible surface: 575.515	Positive charged surface: 320.458	Negative charged surface: 255.057	Volume: 289.25
Hydrophobic surface: 454.224	Hydrophilic surface: 121.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.