MMsINC Database Search


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

ACROSORGANICS-ZINC01850420

MMsINC code: MMs00012112

Type: Ionized
Formula: C₈H₇O₂-

SMILES:

O=C([O-])c1ccccc1C

InChI:

InChI=1/C8H8O2/c1-6-4-2-3-5-7(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)=32.3991 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: 0.0378776	Sterimol/B1: 2.26465	Sterimol/B2: 2.45887	Sterimol/B3: 2.87071
Sterimol/B4: 5.95828	Sterimol/L: 8.93664

Surface and Volume Properties
Accessible surface: 306.209	Positive charged surface: 147.121	Negative charged surface: 159.088	Volume: 134.125
Hydrophobic surface: 227.02	Hydrophilic surface: 79.189

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:

MMs00012111
ACROSORGANICS-ZINC01850420