MMsINC Database Search


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MMsINC code: MMs02223174

Type: Neutral
Formula: C₁₂H₁₄FNO₃

SMILES:

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

InChI:

InChI=1/C12H14FNO3/c1-2-11(15)14-10(12(16)17)7-8-5-3-4-6-9(8)13/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9917 kcal/mol

Physical Properties
Molecular Weight: 239.246 g/mol	logS: -2.09243	SlogP: 1.34757	Reactive groups: 0

Topological Properties
Globularity: 0.178201	Sterimol/B1: 2.33904	Sterimol/B2: 3.03617	Sterimol/B3: 4.2629
Sterimol/B4: 7.94055	Sterimol/L: 11.4562

Surface and Volume Properties
Accessible surface: 450.815	Positive charged surface: 262.831	Negative charged surface: 187.984	Volume: 220.125
Hydrophobic surface: 310.751	Hydrophilic surface: 140.064

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

MMs02223175
NCID-ZINC01560910