MMsINC Database Search


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MMsINC code: MMs02150857

Type: Neutral
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1cc(c2OCOCc2c1)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C17H12FNO3/c18-12-5-10(16-11(6-12)8-21-9-22-16)7-14-13-3-1-2-4-15(13)19-17(14)20/h1-7H,8-9H2,(H,19,20)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.463 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.30858	SlogP: 3.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0510838	Sterimol/B1: 2.28221	Sterimol/B2: 3.41133	Sterimol/B3: 3.90843
Sterimol/B4: 6.60883	Sterimol/L: 15.0345

Surface and Volume Properties
Accessible surface: 499.679	Positive charged surface: 303.879	Negative charged surface: 195.799	Volume: 262.375
Hydrophobic surface: 382.897	Hydrophilic surface: 116.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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.