MMsINC Database Search


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

MMsINC code: MMs03453890

Type: Neutral
Formula: C₁₂H₁₅N₂O₇P

SMILES:

P(OCC1OC(n2c3c(nc2)cccc3)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1556 kcal/mol

Physical Properties
Molecular Weight: 330.233 g/mol	logS: -1.05076	SlogP: -1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0782848	Sterimol/B1: 3.24472	Sterimol/B2: 3.40737	Sterimol/B3: 3.64053
Sterimol/B4: 5.90604	Sterimol/L: 15.6808

Surface and Volume Properties
Accessible surface: 531.387	Positive charged surface: 317.829	Negative charged surface: 213.557	Volume: 264.25
Hydrophobic surface: 265.893	Hydrophilic surface: 265.494

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03453891
PUBCHEM-ZINC05940363