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ASINEX-ZINC03092825

MMsINC code: MMs00285680

Type: Ionized
Formula: C₂₀H₂₅NO₅P-

SMILES:

P(OCCC)(OCCC)(=O)C(Nc1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H26NO5P/c1-3-13-25-27(24,26-14-4-2)19(16-9-6-5-7-10-16)21-18-12-8-11-17(15-18)20(22)23/h5-12,15,19,21H,3-4,13-14H2,1-2H3,(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)=73.8369 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: 0.27881	Sterimol/B1: 2.48239	Sterimol/B2: 2.56714	Sterimol/B3: 8.27178
Sterimol/B4: 9.11436	Sterimol/L: 17.2381

Surface and Volume Properties
Accessible surface: 662.356	Positive charged surface: 395.582	Negative charged surface: 266.774	Volume: 376
Hydrophobic surface: 504.053	Hydrophilic surface: 158.303

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:

MMs00285679
ASINEX-ZINC03092825