MMsINC Database Search


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MMsINC code: MMs00848385

Type: Ionized
Formula: C₁₂H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)[O-]

InChI:

InChI=1/C12H12FNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4517 kcal/mol

Physical Properties
Molecular Weight: 236.222 g/mol	logS: -2.20882	SlogP: 0.333	Reactive groups: 0

Topological Properties
Globularity: 0.163448	Sterimol/B1: 2.83659	Sterimol/B2: 3.33711	Sterimol/B3: 3.99576
Sterimol/B4: 5.9619	Sterimol/L: 11.8493

Surface and Volume Properties
Accessible surface: 411.445	Positive charged surface: 214.636	Negative charged surface: 196.809	Volume: 209.625
Hydrophobic surface: 292.957	Hydrophilic surface: 118.488

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:

MMs00848384
CHEMDIV-ZINC00266786