MMsINC Database Search


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MMsINC code: MMs03958554

Type: Ionized
Formula: C₁₇H₁₉N₂O₈P-2

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\c1cc(OC)c(OC)c(OC)c1)(=O)([O-])[O-]

InChI:

InChI=1/C17H21N2O8P/c1-10-16(20)13(11(7-18-10)9-27-28(21,22)23)8-19-12-5-14(24-2)17(26-4)15(6-12)25-3/h5-8,20H,9H2,1-4H3,(H2,21,22,23)/p-2/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1881 kcal/mol

Physical Properties
Molecular Weight: 410.319 g/mol	logS: -1.8557	SlogP: 0.41352	Reactive groups: 0

Topological Properties
Globularity: 0.0947273	Sterimol/B1: 2.25922	Sterimol/B2: 2.49427	Sterimol/B3: 5.60572
Sterimol/B4: 9.99766	Sterimol/L: 16.0571

Surface and Volume Properties
Accessible surface: 666.72	Positive charged surface: 447.993	Negative charged surface: 218.727	Volume: 352.375
Hydrophobic surface: 467.507	Hydrophilic surface: 199.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03958553
VITASM-ZINC04703523