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PUBCHEM-ZINC03954245

MMsINC code: MMs03085139

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N2C(=CC(C(O)(CC)C(=O)[O-])=C1CO)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C20H18N2O5/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17/h3-8,23,27H,2,9-10H2,1H3,(H,25,26)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9457 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -3.91428	SlogP: 0.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0409905	Sterimol/B1: 2.2354	Sterimol/B2: 2.46906	Sterimol/B3: 4.95541
Sterimol/B4: 8.30912	Sterimol/L: 16.186

Surface and Volume Properties
Accessible surface: 569.474	Positive charged surface: 326.535	Negative charged surface: 237.785	Volume: 325.375
Hydrophobic surface: 370.795	Hydrophilic surface: 198.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03085138
PUBCHEM-ZINC03954245