MMsINC Database Search


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MMsINC code: MMs00743863

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)C(=O)N)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-10-8-12(17)4-7-14(10)22-9-15(20)19-13-5-2-11(3-6-13)16(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7022 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.57857	SlogP: 2.76482	Reactive groups: 0

Topological Properties
Globularity: 0.0147976	Sterimol/B1: 2.23042	Sterimol/B2: 2.56647	Sterimol/B3: 3.14901
Sterimol/B4: 6.652	Sterimol/L: 19.0743

Surface and Volume Properties
Accessible surface: 563.653	Positive charged surface: 298.844	Negative charged surface: 264.809	Volume: 286.25
Hydrophobic surface: 412.641	Hydrophilic surface: 151.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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.