MMsINC Database Search


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MMsINC code: MMs02223843

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O=C(CCC(=O)[O-])c1[nH]ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.97375 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.30606	SlogP: -0.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0215001	Sterimol/B1: 2.37518	Sterimol/B2: 2.37592	Sterimol/B3: 3.67203
Sterimol/B4: 3.77614	Sterimol/L: 12.764

Surface and Volume Properties
Accessible surface: 354.427	Positive charged surface: 175.163	Negative charged surface: 179.264	Volume: 152.75
Hydrophobic surface: 168.518	Hydrophilic surface: 185.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02223842
NCID-ZINC01561730