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MMsINC code: MMs02815844

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O(C)c1cc2c(n(cc2CC(=O)[O-])C)cc1

InChI:

InChI=1/C12H13NO3/c1-13-7-8(5-12(14)15)10-6-9(16-2)3-4-11(10)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9724 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -1.91049	SlogP: 0.83847	Reactive groups: 0

Topological Properties
Globularity: 0.051922	Sterimol/B1: 2.06861	Sterimol/B2: 2.89824	Sterimol/B3: 3.24767
Sterimol/B4: 8.34443	Sterimol/L: 11.7355

Surface and Volume Properties
Accessible surface: 423.626	Positive charged surface: 273.677	Negative charged surface: 145.474	Volume: 209.75
Hydrophobic surface: 315.165	Hydrophilic surface: 108.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02815843
PUBCHEM-ZINC01598642