MMsINC Database Search


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MMsINC code: MMs00904414

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCCOC(C)C

InChI:

InChI=1/C18H25ClN2O3/c1-13(2)24-11-5-10-20-18(23)16-8-9-17(22)21(16)12-14-6-3-4-7-15(14)19/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7639 kcal/mol

Physical Properties
Molecular Weight: 352.862 g/mol	logS: -3.56324	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0427829	Sterimol/B1: 3.531	Sterimol/B2: 4.03432	Sterimol/B3: 4.11033
Sterimol/B4: 5.53438	Sterimol/L: 19.7171

Surface and Volume Properties
Accessible surface: 639.176	Positive charged surface: 411.001	Negative charged surface: 228.175	Volume: 340.5
Hydrophobic surface: 523.373	Hydrophilic surface: 115.803

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.