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MMsINC code: MMs03676384

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C16H11NO5/c18-15(12-6-8-14(9-7-12)17(21)22)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3861 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -4.72314	SlogP: 3.1891	Reactive groups: 1

Topological Properties
Globularity: 2.95384e-07	Sterimol/B1: 2.09945	Sterimol/B2: 2.10223	Sterimol/B3: 2.81302
Sterimol/B4: 6.27895	Sterimol/L: 18.0034

Surface and Volume Properties
Accessible surface: 518.719	Positive charged surface: 213.375	Negative charged surface: 305.344	Volume: 264.5
Hydrophobic surface: 307.728	Hydrophilic surface: 210.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03676385
PUBCHEM-ZINC06338581