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MMsINC code: MMs03292440

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O6/c1-2-26-15-8-6-12(7-9-15)18(23)19-16(11-17(21)22)13-4-3-5-14(10-13)20(24)25/h3-10,16H,2,11H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3929 kcal/mol

Physical Properties
Molecular Weight: 357.342 g/mol	logS: -4.60494	SlogP: 1.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0822247	Sterimol/B1: 4.16622	Sterimol/B2: 4.24615	Sterimol/B3: 4.42299
Sterimol/B4: 7.2244	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 603.608	Positive charged surface: 314.772	Negative charged surface: 288.836	Volume: 324.25
Hydrophobic surface: 386.622	Hydrophilic surface: 216.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03292439
PUBCHEM-ZINC05511834