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PUBCHEM-ZINC04004969

MMsINC code: MMs03086771

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

O1C(=O)C(\C=N\C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(OC1(C)C)=O

InChI:

InChI=1/C18H18N2O6/c1-18(2)25-16(23)12(17(24)26-18)9-20-14(15(21)22)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,19H,7H2,1-2H3,(H,21,22)/p-1/b20-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7291 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.342 g/mol	logS: -3.52546	SlogP: 0.35197	Reactive groups: 0

Topological Properties
Globularity: 0.0780286	Sterimol/B1: 2.51472	Sterimol/B2: 3.96306	Sterimol/B3: 4.81819
Sterimol/B4: 6.97647	Sterimol/L: 16.5515

Surface and Volume Properties
Accessible surface: 594.797	Positive charged surface: 321.949	Negative charged surface: 269.297	Volume: 320.375
Hydrophobic surface: 337.62	Hydrophilic surface: 257.177

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:

MMs03086769
PUBCHEM-ZINC04004969