MMsINC Database Search


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MMsINC code: MMs00904407

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCOC

InChI:

InChI=1/C15H19ClN2O3/c1-21-9-8-17-15(20)13-6-7-14(19)18(13)10-11-4-2-3-5-12(11)16/h2-5,13H,6-10H2,1H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5021 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -2.70705	SlogP: 1.86	Reactive groups: 0

Topological Properties
Globularity: 0.0871168	Sterimol/B1: 2.97641	Sterimol/B2: 3.46329	Sterimol/B3: 4.03407
Sterimol/B4: 6.78964	Sterimol/L: 16.1599

Surface and Volume Properties
Accessible surface: 550.336	Positive charged surface: 366.605	Negative charged surface: 183.731	Volume: 292
Hydrophobic surface: 477.081	Hydrophilic surface: 73.255

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.