MMsINC Database Search


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MMsINC code: MMs00004921

Type: Neutral
Formula: C₁₁H₁₂FNO₃

SMILES:

Fc1ccccc1CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0772 kcal/mol

Physical Properties
Molecular Weight: 225.219 g/mol	logS: -1.89066	SlogP: 0.95747	Reactive groups: 0

Topological Properties
Globularity: 0.185454	Sterimol/B1: 2.08455	Sterimol/B2: 3.1788	Sterimol/B3: 3.91358
Sterimol/B4: 7.56599	Sterimol/L: 11.2081

Surface and Volume Properties
Accessible surface: 422.705	Positive charged surface: 229.009	Negative charged surface: 193.696	Volume: 202.75
Hydrophobic surface: 295.749	Hydrophilic surface: 126.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00004922
ACROSORGANICS-ZINC00154531