MMsINC Database Search


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MMsINC code: MMs00044524

Type: Ionized
Formula: C₁₁H₁₁FNO₃-

SMILES:

Fc1cc(ccc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2588 kcal/mol

Physical Properties
Molecular Weight: 224.211 g/mol	logS: -2.15111	SlogP: -0.37723	Reactive groups: 0

Topological Properties
Globularity: 0.193913	Sterimol/B1: 2.24185	Sterimol/B2: 2.98492	Sterimol/B3: 3.91689
Sterimol/B4: 7.75154	Sterimol/L: 11.1075

Surface and Volume Properties
Accessible surface: 408.541	Positive charged surface: 207.477	Negative charged surface: 201.064	Volume: 201.875
Hydrophobic surface: 290.23	Hydrophilic surface: 118.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00044523
APOLLO-ZINC00154535