MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01842710

Type: Neutral
Formula: C₂₀H₂₆NO₅P

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)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.537 kcal/mol

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

Topological Properties
Globularity: 0.198305	Sterimol/B1: 2.43766	Sterimol/B2: 3.23866	Sterimol/B3: 6.0558
Sterimol/B4: 12.7763	Sterimol/L: 15.3697

Surface and Volume Properties
Accessible surface: 679.271	Positive charged surface: 438.945	Negative charged surface: 240.326	Volume: 375.375
Hydrophobic surface: 529.097	Hydrophilic surface: 150.174

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01842711
IBS-ZINC02359129