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MMsINC code: MMs02342002

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)/C(=C\c1ccccc1[N+](=O)[O-])/C(O)=O

InChI:

InChI=1/C16H11NO6/c18-16(19)12(7-11-3-1-2-4-13(11)17(20)21)10-5-6-14-15(8-10)23-9-22-14/h1-8H,9H2,(H,18,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.748 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -4.38292	SlogP: 2.9487	Reactive groups: 0

Topological Properties
Globularity: 0.126057	Sterimol/B1: 2.097	Sterimol/B2: 3.02621	Sterimol/B3: 5.20704
Sterimol/B4: 8.21986	Sterimol/L: 13.7504

Surface and Volume Properties
Accessible surface: 493.731	Positive charged surface: 265.405	Negative charged surface: 228.327	Volume: 266.125
Hydrophobic surface: 278.35	Hydrophilic surface: 215.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02342003
NCID-ZINC01716380