MMsINC Database Search


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

MMsINC code: MMs02996476

Type: Neutral
Formula: C₂₂H₂₂NO₅P

SMILES:

P(Oc1ccccc1)(Oc1ccccc1)(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C22H22NO5P/c1-18(23-22(24)26-17-19-11-5-2-6-12-19)29(25,27-20-13-7-3-8-14-20)28-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1946 kcal/mol

Physical Properties
Molecular Weight: 411.394 g/mol	logS: -5.24077	SlogP: 4.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0604639	Sterimol/B1: 2.58055	Sterimol/B2: 3.33437	Sterimol/B3: 3.92016
Sterimol/B4: 9.7921	Sterimol/L: 18.3896

Surface and Volume Properties
Accessible surface: 695.3	Positive charged surface: 399.98	Negative charged surface: 295.32	Volume: 385.125
Hydrophobic surface: 601.649	Hydrophilic surface: 93.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.