MMsINC Database Search


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MMsINC code: MMs03926672

Type: Ionized
Formula: C₉H₇F₂O₂-

SMILES:

Fc1cc(ccc1F)CCC(=O)[O-]

InChI:

InChI=1/C9H8F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.287 kcal/mol

Physical Properties
Molecular Weight: 185.149 g/mol	logS: -2.14808	SlogP: 0.64727	Reactive groups: 0

Topological Properties
Globularity: 0.0878814	Sterimol/B1: 2.44733	Sterimol/B2: 2.60074	Sterimol/B3: 3.34957
Sterimol/B4: 5.04013	Sterimol/L: 11.9012

Surface and Volume Properties
Accessible surface: 355.065	Positive charged surface: 159.952	Negative charged surface: 195.113	Volume: 155.375
Hydrophobic surface: 255.536	Hydrophilic surface: 99.529

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:

MMs03926671
SIAL-ZINC04977180