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MMsINC code: MMs02267155

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

Oc1c(N)c(C(=O)[O-])c(cc1C)C

InChI:

InChI=1/C9H11NO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,10H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9194 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.60805	SlogP: -0.04526	Reactive groups: 0

Topological Properties
Globularity: 0.0338334	Sterimol/B1: 2.37558	Sterimol/B2: 2.41702	Sterimol/B3: 2.46083
Sterimol/B4: 6.91481	Sterimol/L: 10.4215

Surface and Volume Properties
Accessible surface: 356.948	Positive charged surface: 208.12	Negative charged surface: 148.828	Volume: 166.25
Hydrophobic surface: 208.439	Hydrophilic surface: 148.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02267154
NCID-ZINC01618278