MMsINC Database Search


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MMsINC code: MMs02139032

Type: Ionized
Formula: C₁₂H₁₀FO₃-

SMILES:

Fc1c(C)c(ccc1C)C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H11FO3/c1-7-3-4-9(8(2)12(7)13)10(14)5-6-11(15)16/h3-6H,1-2H3,(H,15,16)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9724 kcal/mol

Physical Properties
Molecular Weight: 221.207 g/mol	logS: -3.06782	SlogP: 0.93134	Reactive groups: 1

Topological Properties
Globularity: 0.0464367	Sterimol/B1: 2.93829	Sterimol/B2: 3.08561	Sterimol/B3: 3.24573
Sterimol/B4: 5.59564	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 423.949	Positive charged surface: 203.596	Negative charged surface: 220.353	Volume: 201.5
Hydrophobic surface: 284.445	Hydrophilic surface: 139.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02139031
MAYBRIDGE-ZINC00139117