MMsINC Database Search


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

NCID-ZINC01585249

MMsINC code: MMs02241654

Type: Ionized
Formula: C₁₇H₁₈N₂O₆P-

SMILES:

P(O)(=O)(NC(Cc1ccccc1)C(=O)[O-])NC(OCc1ccccc1)=O

InChI:

InChI=1/C17H19N2O6P/c20-16(21)15(11-13-7-3-1-4-8-13)18-26(23,24)19-17(22)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,20,21)(H3,18,19,22,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-46.0925 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.313 g/mol	logS: -2.9238	SlogP: 0.16017	Reactive groups: 0

Topological Properties
Globularity: 0.0755805	Sterimol/B1: 2.49691	Sterimol/B2: 3.86665	Sterimol/B3: 4.01176
Sterimol/B4: 8.72505	Sterimol/L: 17.062

Surface and Volume Properties
Accessible surface: 634.476	Positive charged surface: 328.276	Negative charged surface: 306.2	Volume: 334.375
Hydrophobic surface: 427.971	Hydrophilic surface: 206.505

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02241653
NCID-ZINC01585249