MMsINC Database Search


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

ACROSORGANICS-ZINC00388462

MMsINC code: MMs00007024

Type: Ionized
Formula: C₈H₇O₂-

SMILES:

O=C([O-])Cc1ccccc1

InChI:

InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8369 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.142 g/mol	logS: -1.6762	SlogP: -0.02103	Reactive groups: 0

Topological Properties
Globularity: 0.0998219	Sterimol/B1: 2.81945	Sterimol/B2: 2.84519	Sterimol/B3: 3.63737
Sterimol/B4: 3.63855	Sterimol/L: 9.67739

Surface and Volume Properties
Accessible surface: 311.629	Positive charged surface: 151.273	Negative charged surface: 160.355	Volume: 133.375
Hydrophobic surface: 224.085	Hydrophilic surface: 87.544

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:

MMs00007023
ACROSORGANICS-ZINC00388462