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MMsINC code: MMs02212140

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

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)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1382 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.65069	SlogP: 3.06817	Reactive groups: 0

Topological Properties
Globularity: 0.0241096	Sterimol/B1: 2.097	Sterimol/B2: 3.1479	Sterimol/B3: 4.02364
Sterimol/B4: 5.63789	Sterimol/L: 19.4937

Surface and Volume Properties
Accessible surface: 554.392	Positive charged surface: 291.777	Negative charged surface: 262.615	Volume: 280.875
Hydrophobic surface: 322.735	Hydrophilic surface: 231.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02212141
NANOSIN-ZINC04753805