MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC06092332

MMsINC code: MMs03538439

Type: Ionized
Formula: C₈H₇O₃-

SMILES:

OCc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C8H8O3/c9-5-6-2-1-3-7(4-6)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)=29.5813 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: 0.0206383	Sterimol/B1: 2.18905	Sterimol/B2: 2.56445	Sterimol/B3: 2.61869
Sterimol/B4: 6.17743	Sterimol/L: 11.123

Surface and Volume Properties
Accessible surface: 324.512	Positive charged surface: 168.682	Negative charged surface: 155.83	Volume: 139.25
Hydrophobic surface: 178.844	Hydrophilic surface: 145.668

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:

MMs03538438
PUBCHEM-ZINC06092332