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SPECS-ZINC05046498

MMsINC code: MMs03943943

Type: Ionized
Formula: C₈H₇O₄-

SMILES:

O(C)c1cc(cc(O)c1)C(=O)[O-]

InChI:

InChI=1/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.14 g/mol	logS: -1.30316	SlogP: -0.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0158488	Sterimol/B1: 2.38495	Sterimol/B2: 2.39333	Sterimol/B3: 4.02709
Sterimol/B4: 5.16673	Sterimol/L: 11.3036

Surface and Volume Properties
Accessible surface: 339.983	Positive charged surface: 192.544	Negative charged surface: 147.439	Volume: 148.375
Hydrophobic surface: 193.821	Hydrophilic surface: 146.162

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

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Parent related molecule:

MMs03943942
SPECS-ZINC05046498