MMsINC Database Search


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

MMsINC code: MMs02281844

Type: Neutral
Formula: C₉H₁₃N₂O₉P

SMILES:

P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(O)(O)=O

InChI:

InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.9904 kcal/mol

Physical Properties
Molecular Weight: 324.182 g/mol	logS: 0.34077	SlogP: -3.4623	Reactive groups: 0

Topological Properties
Globularity: 0.192722	Sterimol/B1: 2.48758	Sterimol/B2: 3.78314	Sterimol/B3: 5.65281
Sterimol/B4: 5.96025	Sterimol/L: 13.6414

Surface and Volume Properties
Accessible surface: 487.901	Positive charged surface: 269.161	Negative charged surface: 218.74	Volume: 239.75
Hydrophobic surface: 131.087	Hydrophilic surface: 356.814

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02281845
NCID-ZINC01639663