MMsINC Database Search


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MMsINC code: MMs00892691

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃

SMILES:

Clc1cc2OC(=O)N(c2cc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C13H15ClN2O3/c1-13(2,3)15-11(17)7-16-9-5-4-8(14)6-10(9)19-12(16)18/h4-6H,7H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3373 kcal/mol

Physical Properties
Molecular Weight: 282.727 g/mol	logS: -3.94486	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.101166	Sterimol/B1: 2.17521	Sterimol/B2: 4.34766	Sterimol/B3: 4.78251
Sterimol/B4: 5.04049	Sterimol/L: 14.9189

Surface and Volume Properties
Accessible surface: 493.655	Positive charged surface: 267.863	Negative charged surface: 225.792	Volume: 254.625
Hydrophobic surface: 344.445	Hydrophilic surface: 149.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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.