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MMsINC code: MMs01665210

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1c(cc(C(O)=O)c1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H9NO5/c1-7-10(12(14)15)6-11(18-7)8-3-2-4-9(5-8)13(16)17/h2-6H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1168 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.45173	SlogP: 2.86142	Reactive groups: 0

Topological Properties
Globularity: 0.00545215	Sterimol/B1: 2.10341	Sterimol/B2: 2.44299	Sterimol/B3: 2.51221
Sterimol/B4: 6.50855	Sterimol/L: 13.9826

Surface and Volume Properties
Accessible surface: 445.161	Positive charged surface: 202.739	Negative charged surface: 242.422	Volume: 212.375
Hydrophobic surface: 266.289	Hydrophilic surface: 178.872

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

MMs01665211
ENAMINE-ZINC06508845