MMsINC Database Search


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MMsINC code: MMs02121660

Type: Neutral
Formula: C₁₇H₁₄FNO₃

SMILES:

Fc1ccccc1C(N1Cc2c(cccc2)C1=O)CC(O)=O

InChI:

InChI=1/C17H14FNO3/c18-14-8-4-3-7-13(14)15(9-16(20)21)19-10-11-5-1-2-6-12(11)17(19)22/h1-8,15H,9-10H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1858 kcal/mol

Physical Properties
Molecular Weight: 299.301 g/mol	logS: -3.48806	SlogP: 3.3594	Reactive groups: 0

Topological Properties
Globularity: 0.208262	Sterimol/B1: 3.42361	Sterimol/B2: 3.77093	Sterimol/B3: 4.25445
Sterimol/B4: 7.53275	Sterimol/L: 13.3174

Surface and Volume Properties
Accessible surface: 502.542	Positive charged surface: 278.918	Negative charged surface: 223.623	Volume: 271.375
Hydrophobic surface: 389.733	Hydrophilic surface: 112.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02121661
KEYORGANICS-ZINC04085636