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MMsINC code: MMs01943782

Type: Ionized
Formula: C₂₂H₂₂ClNO₂P-

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)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6043 kcal/mol

Physical Properties
Molecular Weight: 398.85 g/mol	logS: -4.83029	SlogP: 4.30117	Reactive groups: 0

Topological Properties
Globularity: 0.0900869	Sterimol/B1: 3.45144	Sterimol/B2: 3.91232	Sterimol/B3: 3.9222
Sterimol/B4: 8.66374	Sterimol/L: 18.6816

Surface and Volume Properties
Accessible surface: 685.275	Positive charged surface: 336.986	Negative charged surface: 348.289	Volume: 383.625
Hydrophobic surface: 628.897	Hydrophilic surface: 56.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01943781
IBS-ZINC05351144