MMsINC Database Search


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MMsINC code: MMs01328532

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1N)C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

InChI=1/C18H17ClN2O3/c19-14-8-7-13(10-15(14)20)18(23)24-11-17(22)21-9-3-5-12-4-1-2-6-16(12)21/h1-2,4,6-8,10H,3,5,9,11,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.295 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.49786	SlogP: 3.05837	Reactive groups: 0

Topological Properties
Globularity: 0.0110191	Sterimol/B1: 2.73142	Sterimol/B2: 3.01632	Sterimol/B3: 3.20521
Sterimol/B4: 7.04428	Sterimol/L: 18.0519

Surface and Volume Properties
Accessible surface: 583.452	Positive charged surface: 334.988	Negative charged surface: 248.465	Volume: 311.625
Hydrophobic surface: 466.465	Hydrophilic surface: 116.987

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

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.