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IBS-ZINC02359130

MMsINC code: MMs01842713

Type: Ionized
Formula: C₂₀H₂₅NO₅P-

SMILES:

P(OCCC)(OCCC)(=O)C(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H26NO5P/c1-3-14-25-27(24,26-15-4-2)19(16-10-6-5-7-11-16)21-18-13-9-8-12-17(18)20(22)23/h5-13,19,21H,3-4,14-15H2,1-2H3,(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9619 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.396 g/mol	logS: -4.13862	SlogP: 3.2324	Reactive groups: 0

Topological Properties
Globularity: 0.371645	Sterimol/B1: 2.45907	Sterimol/B2: 2.76242	Sterimol/B3: 8.17047
Sterimol/B4: 9.92641	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 653.641	Positive charged surface: 395.859	Negative charged surface: 257.782	Volume: 374.5
Hydrophobic surface: 530.945	Hydrophilic surface: 122.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01842712
IBS-ZINC02359130