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ENAMINE-ZINC02383254

MMsINC code: MMs01250552

Type: Tautomer
Formula: C₈H₇O₃-

SMILES:

OCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3746 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.141 g/mol	logS: -1.38575	SlogP: -0.1912	Reactive groups: 0

Topological Properties
Globularity: 0.0335759	Sterimol/B1: 2.16998	Sterimol/B2: 2.43558	Sterimol/B3: 2.94139
Sterimol/B4: 4.84702	Sterimol/L: 11.0464

Surface and Volume Properties
Accessible surface: 326.763	Positive charged surface: 167.028	Negative charged surface: 159.736	Volume: 139.25
Hydrophobic surface: 175.634	Hydrophilic surface: 151.129

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

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Parent related molecule:

MMs01250551
ENAMINE-ZINC02383254