MMsINC Database Search


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MMsINC code: MMs03341685

Type: Neutral
Formula: C₈H₈NO₄+

SMILES:

OC(=O)c1cc[n+](cc1)CC(O)=O

InChI:

InChI=1/C8H7NO4/c10-7(11)5-9-3-1-6(2-4-9)8(12)13/h1-4H,5H2,(H-,10,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5656 kcal/mol

Physical Properties
Molecular Weight: 182.155 g/mol	logS: 0.0384	SlogP: 0.0233	Reactive groups: 0

Topological Properties
Globularity: 0.0703049	Sterimol/B1: 2.4519	Sterimol/B2: 2.73079	Sterimol/B3: 3.45241
Sterimol/B4: 4.83283	Sterimol/L: 12.4232

Surface and Volume Properties
Accessible surface: 359.2	Positive charged surface: 232.472	Negative charged surface: 126.728	Volume: 159.75
Hydrophobic surface: 134.724	Hydrophilic surface: 224.476

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs03341686
PUBCHEM-ZINC05670289