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MMsINC code: MMs02359221

Type: Ionized
Formula: C₁₄H₁₂N₂O₇-2

SMILES:

O=C([O-])C(NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H14N2O7/c17-12(15-11(14(20)21)6-8-13(18)19)7-3-9-1-4-10(5-2-9)16(22)23/h1-5,7,11H,6,8H2,(H,15,17)(H,18,19)(H,20,21)/p-2/b7-3+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3503 kcal/mol

Physical Properties
Molecular Weight: 320.257 g/mol	logS: -3.42333	SlogP: -1.6272	Reactive groups: 0

Topological Properties
Globularity: 0.0787623	Sterimol/B1: 2.54327	Sterimol/B2: 4.98575	Sterimol/B3: 5.1702
Sterimol/B4: 5.26218	Sterimol/L: 16.8202

Surface and Volume Properties
Accessible surface: 544.804	Positive charged surface: 224.386	Negative charged surface: 320.417	Volume: 271
Hydrophobic surface: 247.572	Hydrophilic surface: 297.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02359220
NCID-ZINC01740269