MMsINC Database Search


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MMsINC code: MMs02769232

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

o1nc(cc1CC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C11H9NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5169 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.87065	SlogP: 0.63397	Reactive groups: 0

Topological Properties
Globularity: 0.0203037	Sterimol/B1: 2.90923	Sterimol/B2: 3.16147	Sterimol/B3: 3.53338
Sterimol/B4: 4.20803	Sterimol/L: 13.4391

Surface and Volume Properties
Accessible surface: 401.046	Positive charged surface: 176.034	Negative charged surface: 225.012	Volume: 185
Hydrophobic surface: 282.294	Hydrophilic surface: 118.752

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:

MMs02769231
PUBCHEM-ZINC01096771