MMsINC Database Search


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MMsINC code: MMs00398762

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OC(C(=O)NC(C)(C)C)C)=O

InChI:

InChI=1/C13H17ClN2O3/c1-8(11(17)16-13(2,3)4)19-12(18)9-5-6-10(14)15-7-9/h5-8H,1-4H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2878 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -3.03543	SlogP: 2.195	Reactive groups: 0

Topological Properties
Globularity: 0.0703204	Sterimol/B1: 2.16594	Sterimol/B2: 2.47399	Sterimol/B3: 4.69186
Sterimol/B4: 6.32996	Sterimol/L: 16.6459

Surface and Volume Properties
Accessible surface: 518.594	Positive charged surface: 293.205	Negative charged surface: 225.389	Volume: 266.75
Hydrophobic surface: 369.538	Hydrophilic surface: 149.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.