MMsINC Database Search


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

MMsINC code: MMs03082797

Type: Neutral
Formula: C₁₀H₁₅N₂O₈P

SMILES:

P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(O)(O)=O

InChI:

InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-55.2553 kcal/mol

Physical Properties
Molecular Weight: 322.21 g/mol	logS: -0.08049	SlogP: -2.043	Reactive groups: 0

Topological Properties
Globularity: 0.164513	Sterimol/B1: 3.32939	Sterimol/B2: 3.41687	Sterimol/B3: 5.06618
Sterimol/B4: 6.11841	Sterimol/L: 13.7862

Surface and Volume Properties
Accessible surface: 505.691	Positive charged surface: 300.56	Negative charged surface: 205.131	Volume: 251.75
Hydrophobic surface: 201.144	Hydrophilic surface: 304.547

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03082798
PUBCHEM-ZINC03875122