MMsINC Database Search


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MMsINC code: MMs01488859

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OC(C(=O)N(C)c1ccccc1)C)=O

InChI:

InChI=1/C16H15ClN2O3/c1-11(15(20)19(2)13-6-4-3-5-7-13)22-16(21)12-8-9-14(17)18-10-12/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6832 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.77167	SlogP: 2.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0550282	Sterimol/B1: 2.12725	Sterimol/B2: 2.47285	Sterimol/B3: 4.17891
Sterimol/B4: 6.66756	Sterimol/L: 17.5151

Surface and Volume Properties
Accessible surface: 556.811	Positive charged surface: 296.062	Negative charged surface: 260.749	Volume: 291.375
Hydrophobic surface: 459.72	Hydrophilic surface: 97.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.