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MMsINC code: MMs00268777

Type: Neutral
Formula: C₂₀H₂₆NO₅P

SMILES:

P(OCCC)(OCCC)(=O)C(Nc1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C20H26NO5P/c1-3-14-25-27(24,26-15-4-2)19(16-8-6-5-7-9-16)21-18-12-10-17(11-13-18)20(22)23/h5-13,19,21H,3-4,14-15H2,1-2H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0548 kcal/mol

Physical Properties
Molecular Weight: 391.404 g/mol	logS: -3.87817	SlogP: 4.5671	Reactive groups: 0

Topological Properties
Globularity: 0.147293	Sterimol/B1: 2.27889	Sterimol/B2: 2.69951	Sterimol/B3: 5.44185
Sterimol/B4: 12.5762	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 692.995	Positive charged surface: 442.424	Negative charged surface: 250.571	Volume: 376.875
Hydrophobic surface: 522.786	Hydrophilic surface: 170.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules

MMs00268778
ASINEX-ZINC02316959