MMsINC Database Search


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MMsINC code: MMs00044523

Type: Neutral
Formula: C₁₁H₁₂FNO₃

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5853 kcal/mol

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

Topological Properties
Globularity: 0.15946	Sterimol/B1: 1.9891	Sterimol/B2: 3.17262	Sterimol/B3: 3.71084
Sterimol/B4: 7.56908	Sterimol/L: 11.1902

Surface and Volume Properties
Accessible surface: 423.155	Positive charged surface: 224.655	Negative charged surface: 198.5	Volume: 202.875
Hydrophobic surface: 297.654	Hydrophilic surface: 125.501

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

MMs00044524
APOLLO-ZINC00154535