MMsINC Database Search


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MMsINC code: MMs00626132

Type: Neutral
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1ccc(OCC(Oc2c3ncccc3ccc2)=O)cc1

InChI:

InChI=1/C17H12FNO3/c18-13-6-8-14(9-7-13)21-11-16(20)22-15-5-1-3-12-4-2-10-19-17(12)15/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9256 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.45928	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 0.0537818	Sterimol/B1: 2.43831	Sterimol/B2: 3.69819	Sterimol/B3: 3.84312
Sterimol/B4: 7.17611	Sterimol/L: 16.6176

Surface and Volume Properties
Accessible surface: 531.689	Positive charged surface: 298.595	Negative charged surface: 227.683	Volume: 267.125
Hydrophobic surface: 477.466	Hydrophilic surface: 54.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.