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NCID-ZINC05835269

MMsINC code: MMs02504465

Type: Ionized
Formula: C₂₀H₁₆N₂O₆-2

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(CC(=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H18N2O6/c23-17(24)12-16(20(27)28)22-19(26)15(11-13-7-3-1-4-8-13)21-18(25)14-9-5-2-6-10-14/h1-11,16H,12H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-2/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.43735	SlogP: -1.1678	Reactive groups: 0

Topological Properties
Globularity: 0.0800176	Sterimol/B1: 2.8732	Sterimol/B2: 4.11474	Sterimol/B3: 4.27549
Sterimol/B4: 7.92048	Sterimol/L: 16.4457

Surface and Volume Properties
Accessible surface: 595.317	Positive charged surface: 286.805	Negative charged surface: 308.512	Volume: 346.375
Hydrophobic surface: 398.034	Hydrophilic surface: 197.283

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

MMs02504464
NCID-ZINC05835269