MMsINC Database Search


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MMsINC code: MMs02260108

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

Oc1cc(N2CC2)ccc1C(=O)[O-]

InChI:

InChI=1/C9H9NO3/c11-8-5-6(10-3-4-10)1-2-7(8)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1106 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.32903	SlogP: -0.4243	Reactive groups: 1

Topological Properties
Globularity: 0.023619	Sterimol/B1: 2.41554	Sterimol/B2: 2.41618	Sterimol/B3: 2.58721
Sterimol/B4: 5.20768	Sterimol/L: 11.2388

Surface and Volume Properties
Accessible surface: 354.69	Positive charged surface: 180.643	Negative charged surface: 174.047	Volume: 165.125
Hydrophobic surface: 240.44	Hydrophilic surface: 114.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02260107
NCID-ZINC01608680