MMsINC Database Search


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MMsINC code: MMs03521500

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

Oc1cc[n+](CC(O)=O)c(C)c1[O-]

InChI:

InChI=1/C8H9NO4/c1-5-8(13)6(10)2-3-9(5)4-7(11)12/h2-3H,4H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4454 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: 0.15786	SlogP: 0.48292	Reactive groups: 0

Topological Properties
Globularity: 0.10431	Sterimol/B1: 2.36587	Sterimol/B2: 2.63609	Sterimol/B3: 3.59653
Sterimol/B4: 5.94772	Sterimol/L: 11.2601

Surface and Volume Properties
Accessible surface: 348.877	Positive charged surface: 206.856	Negative charged surface: 142.022	Volume: 158.25
Hydrophobic surface: 156.953	Hydrophilic surface: 191.924

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

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Ions/Tautomers related molecules

MMs03521502
PUBCHEM-ZINC06068631