MMsINC Database Search


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MMsINC code: MMs02122709

Type: Neutral
Formula: C₁₅H₁₂FNO₃

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1C(O)=O)C

InChI:

InChI=1/C15H12FNO3/c1-9-6-7-11(15(19)20)13(8-9)17-14(18)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6338 kcal/mol

Physical Properties
Molecular Weight: 273.263 g/mol	logS: -4.09317	SlogP: 3.08462	Reactive groups: 0

Topological Properties
Globularity: 0.0300315	Sterimol/B1: 2.08241	Sterimol/B2: 2.41578	Sterimol/B3: 3.11998
Sterimol/B4: 8.47005	Sterimol/L: 14.265

Surface and Volume Properties
Accessible surface: 477.523	Positive charged surface: 262.014	Negative charged surface: 215.509	Volume: 246.375
Hydrophobic surface: 366.054	Hydrophilic surface: 111.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02122710
KEYORGANICS-ZINC04104972