MMsINC Database Search


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MMsINC code: MMs00908733

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)NCCO

InChI:

InChI=1/C16H15ClN2O3/c17-13-7-3-1-5-11(13)16(22)19-14-8-4-2-6-12(14)15(21)18-9-10-20/h1-8,20H,9-10H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9227 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.03275	SlogP: 2.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0212286	Sterimol/B1: 2.55893	Sterimol/B2: 2.87234	Sterimol/B3: 3.23527
Sterimol/B4: 8.32297	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 553.216	Positive charged surface: 318.374	Negative charged surface: 234.842	Volume: 287.625
Hydrophobic surface: 452.988	Hydrophilic surface: 100.228

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.