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MMsINC code: MMs01325144

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)COCC(O)CNCc1ccccc1

InChI:

InChI=1/C17H20ClNO2/c18-16-8-6-15(7-9-16)12-21-13-17(20)11-19-10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.287 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -3.56767	SlogP: 3.5401	Reactive groups: 0

Topological Properties
Globularity: 0.0600923	Sterimol/B1: 2.8537	Sterimol/B2: 2.99966	Sterimol/B3: 4.4428
Sterimol/B4: 4.62115	Sterimol/L: 19.7236

Surface and Volume Properties
Accessible surface: 609.868	Positive charged surface: 356.243	Negative charged surface: 253.626	Volume: 304.5
Hydrophobic surface: 535.799	Hydrophilic surface: 74.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01325145
ENAMINE-ZINC03241688