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MMsINC code: MMs03090143

Type: Tautomer
Formula: C₁₀H₉NO₅

SMILES:

Oc1cccc(C(=O)CC(=O)C(O)=O)c1N

InChI:

InChI=1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1472 kcal/mol

Physical Properties
Molecular Weight: 223.184 g/mol	logS: -1.25783	SlogP: 0.2009	Reactive groups: 0

Topological Properties
Globularity: 0.00920249	Sterimol/B1: 2.31973	Sterimol/B2: 2.42766	Sterimol/B3: 2.5572
Sterimol/B4: 6.09279	Sterimol/L: 13.6984

Surface and Volume Properties
Accessible surface: 405.541	Positive charged surface: 238.53	Negative charged surface: 167.011	Volume: 188.25
Hydrophobic surface: 153.428	Hydrophilic surface: 252.113

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03090142
PUBCHEM-ZINC04096855