MMsINC Database Search


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MMsINC code: MMs02983370

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O=C([O-])c1[n+](cccc1)CC[O-]

InChI:

InChI=1/C8H9NO3/c10-6-5-9-4-2-1-3-7(9)8(11)12/h1-4H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6492 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.24811	SlogP: -0.9655	Reactive groups: 0

Topological Properties
Globularity: 0.141855	Sterimol/B1: 2.78034	Sterimol/B2: 3.2033	Sterimol/B3: 3.58908
Sterimol/B4: 5.36304	Sterimol/L: 10.8532

Surface and Volume Properties
Accessible surface: 340.655	Positive charged surface: 165.478	Negative charged surface: 175.177	Volume: 151.125
Hydrophobic surface: 187.056	Hydrophilic surface: 153.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

MMs02983369
PUBCHEM-ZINC03032856