MMsINC Database Search


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MMsINC code: MMs02246646

Type: Neutral
Formula: C₁₂H₇NO₆

SMILES:

OC(=O)c1c2c(cccc2C(O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H7NO6/c14-11(15)7-3-1-2-6-9(13(18)19)5-4-8(10(6)7)12(16)17/h1-5H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.416 kcal/mol

Physical Properties
Molecular Weight: 261.189 g/mol	logS: -3.99179	SlogP: 2.1444	Reactive groups: 0

Topological Properties
Globularity: 0.0432716	Sterimol/B1: 2.50213	Sterimol/B2: 2.57643	Sterimol/B3: 2.97637
Sterimol/B4: 7.49048	Sterimol/L: 11.6896

Surface and Volume Properties
Accessible surface: 402.416	Positive charged surface: 172.049	Negative charged surface: 220.96	Volume: 205.5
Hydrophobic surface: 186.753	Hydrophilic surface: 215.663

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02246647
NCID-ZINC01592074