MMsINC Database Search


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MMsINC code: MMs00586689

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H17ClN2O3/c1-9-7-17(8-10(2)20-9)14(19)16-13(18)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,18,19)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1219 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -3.33374	SlogP: 2.299	Reactive groups: 0

Topological Properties
Globularity: 0.026712	Sterimol/B1: 2.78394	Sterimol/B2: 3.10726	Sterimol/B3: 3.18814
Sterimol/B4: 6.11299	Sterimol/L: 16.6719

Surface and Volume Properties
Accessible surface: 529.091	Positive charged surface: 300.797	Negative charged surface: 228.294	Volume: 269.25
Hydrophobic surface: 406.401	Hydrophilic surface: 122.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.