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MMsINC code: MMs01943781

Type: Neutral
Formula: C₂₂H₂₃ClNO₂P

SMILES:

Clc1ccc(cc1)C(P(O)(=O)CCc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C22H23ClNO2P/c23-21-13-11-20(12-14-21)22(24-17-19-9-5-2-6-10-19)27(25,26)16-15-18-7-3-1-4-8-18/h1-14,22,24H,15-17H2,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4584 kcal/mol

Physical Properties
Molecular Weight: 399.858 g/mol	logS: -4.75877	SlogP: 4.93317	Reactive groups: 0

Topological Properties
Globularity: 0.0622309	Sterimol/B1: 3.10896	Sterimol/B2: 3.53704	Sterimol/B3: 4.15642
Sterimol/B4: 8.92558	Sterimol/L: 18.9673

Surface and Volume Properties
Accessible surface: 682.705	Positive charged surface: 347.896	Negative charged surface: 334.809	Volume: 383.875
Hydrophobic surface: 618.631	Hydrophilic surface: 64.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01943782
IBS-ZINC05351144