MMsINC Database Search


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MMsINC code: MMs03778841

Type: Ionized
Formula: C₁₁H₁₂N₂O₇P-3

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\C(C(=O)[O-])C)(=O)([O-])[O-]

InChI:

InChI=1/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-3/b13-4+/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.181 kcal/mol

Physical Properties
Molecular Weight: 315.198 g/mol	logS: -0.4642	SlogP: -2.80558	Reactive groups: 0

Topological Properties
Globularity: 0.0870545	Sterimol/B1: 2.13896	Sterimol/B2: 3.10843	Sterimol/B3: 4.36669
Sterimol/B4: 9.61096	Sterimol/L: 14.6984

Surface and Volume Properties
Accessible surface: 521.19	Positive charged surface: 255.234	Negative charged surface: 265.956	Volume: 250.75
Hydrophobic surface: 237.762	Hydrophilic surface: 283.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 5	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:

Parent related molecule:

MMs03778840
PUBCHEM-ZINC06520370