MMsINC Database Search


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MMsINC code: MMs03862888

Type: Ionized
Formula: C₁₆H₁₆N₃O₆-

SMILES:

O(c1ccccc1C(=O)NC(C(=O)[O-])C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H17N3O6/c1-9(15(21)22)17-14(20)10-6-4-5-7-11(10)25-16-18-12(23-2)8-13(19-16)24-3/h4-9H,1-3H3,(H,17,20)(H,21,22)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2057 kcal/mol

Physical Properties
Molecular Weight: 346.319 g/mol	logS: -4.1251	SlogP: 0.1543	Reactive groups: 0

Topological Properties
Globularity: 0.239464	Sterimol/B1: 2.44876	Sterimol/B2: 4.55731	Sterimol/B3: 5.22422
Sterimol/B4: 8.58909	Sterimol/L: 15.4839

Surface and Volume Properties
Accessible surface: 583.922	Positive charged surface: 377.243	Negative charged surface: 206.679	Volume: 309.375
Hydrophobic surface: 409.621	Hydrophilic surface: 174.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs03862887
PUBCHEM-ZINC06795368