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NCID-ZINC01701175

MMsINC code: MMs02330749

Type: Ionized
Formula: C₁₉H₁₉N₂O₇-

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(=O)[O-]

InChI:

InChI=1/C19H20N2O7/c1-11-8-9-14(18(23)20-15(12(2)22)19(24)25)16(21(26)27)17(11)28-10-13-6-4-3-5-7-13/h3-9,12,15,22H,10H2,1-2H3,(H,20,23)(H,24,25)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6114 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.368 g/mol	logS: -4.68095	SlogP: 0.97772	Reactive groups: 0

Topological Properties
Globularity: 0.0415607	Sterimol/B1: 2.45823	Sterimol/B2: 3.21351	Sterimol/B3: 4.76429
Sterimol/B4: 8.33124	Sterimol/L: 18.4067

Surface and Volume Properties
Accessible surface: 626.685	Positive charged surface: 321.48	Negative charged surface: 305.204	Volume: 348.25
Hydrophobic surface: 399.332	Hydrophilic surface: 227.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02330748
NCID-ZINC01701175