MMsINC Database Search


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

ACROSORGANICS-ZINC00330134

MMsINC code: MMs00006663

Type: Ionized
Formula: C₈H₇O₂-

SMILES:

O=C([O-])c1ccc(cc1)C

InChI:

InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.173 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.142 g/mol	logS: -2.08865	SlogP: 0.35852	Reactive groups: 0

Topological Properties
Globularity: 0.0185773	Sterimol/B1: 2.12683	Sterimol/B2: 2.52012	Sterimol/B3: 3.64044
Sterimol/B4: 3.6414	Sterimol/L: 10.2005

Surface and Volume Properties
Accessible surface: 318.299	Positive charged surface: 151.703	Negative charged surface: 166.596	Volume: 133.625
Hydrophobic surface: 226.853	Hydrophilic surface: 91.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00006662
ACROSORGANICS-ZINC00330134