MMsINC Database Search


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MMsINC code: MMs01418320

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccccc1CN1C(=O)C2(NC1=O)CCOc1c2cccc1

InChI:

InChI=1/C18H15ClN2O3/c19-14-7-3-1-5-12(14)11-21-16(22)18(20-17(21)23)9-10-24-15-8-4-2-6-13(15)18/h1-8H,9-11H2,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3859 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.70557	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.126599	Sterimol/B1: 2.54411	Sterimol/B2: 4.59262	Sterimol/B3: 5.43006
Sterimol/B4: 5.7706	Sterimol/L: 12.9958

Surface and Volume Properties
Accessible surface: 510.356	Positive charged surface: 291.611	Negative charged surface: 218.745	Volume: 299.625
Hydrophobic surface: 420.836	Hydrophilic surface: 89.52

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.