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MMsINC code: MMs02212141

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H14N2O5/c19-15-7-6-14(18(22)23)9-12(15)10-17-13-4-1-11(2-5-13)3-8-16(20)21/h1-2,4-7,9-10,19H,3,8H2,(H,20,21)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5611 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -3.91114	SlogP: 1.73347	Reactive groups: 0

Topological Properties
Globularity: 0.0369447	Sterimol/B1: 2.43376	Sterimol/B2: 4.35778	Sterimol/B3: 4.78068
Sterimol/B4: 4.84446	Sterimol/L: 19.1393

Surface and Volume Properties
Accessible surface: 553.56	Positive charged surface: 266.366	Negative charged surface: 287.194	Volume: 279.75
Hydrophobic surface: 332.85	Hydrophilic surface: 220.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02212140
NANOSIN-ZINC04753805