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MMsINC code: MMs01830842

Type: Ionized
Formula: C₁₈H₂₁NO₅P-

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H22NO5P/c1-3-23-25(22,24-4-2)17(14-8-6-5-7-9-14)19-16-12-10-15(11-13-16)18(20)21/h5-13,17,19H,3-4H2,1-2H3,(H,20,21)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0861 kcal/mol

Physical Properties
Molecular Weight: 362.342 g/mol	logS: -3.73508	SlogP: 2.4522	Reactive groups: 0

Topological Properties
Globularity: 0.157433	Sterimol/B1: 2.37956	Sterimol/B2: 3.38611	Sterimol/B3: 4.36064
Sterimol/B4: 9.39371	Sterimol/L: 15.021

Surface and Volume Properties
Accessible surface: 618.566	Positive charged surface: 361.298	Negative charged surface: 257.269	Volume: 341.125
Hydrophobic surface: 450.44	Hydrophilic surface: 168.126

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:

MMs01830841
IBS-ZINC02316924