MMsINC Database Search


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

MMsINC code: MMs00442725

Type: Ionized
Formula: C₉H₈FO₃-

SMILES:

Fc1ccccc1OC(C(=O)[O-])C

InChI:

InChI=1/C9H9FO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2865 kcal/mol

Physical Properties
Molecular Weight: 183.158 g/mol	logS: -2.31374	SlogP: 0.3429	Reactive groups: 0

Topological Properties
Globularity: 0.10674	Sterimol/B1: 2.34935	Sterimol/B2: 2.91863	Sterimol/B3: 4.75715
Sterimol/B4: 4.91125	Sterimol/L: 11.5098

Surface and Volume Properties
Accessible surface: 363.629	Positive charged surface: 174.727	Negative charged surface: 188.902	Volume: 161.625
Hydrophobic surface: 253.462	Hydrophilic surface: 110.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00442724
ASINEX-ZINC06678532