MMsINC Database Search


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MMsINC code: MMs00624894

Type: Neutral
Formula: C₁₇H₁₂FNO₄

SMILES:

Fc1ccc(OC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H12FNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5999 kcal/mol

Physical Properties
Molecular Weight: 313.284 g/mol	logS: -4.25213	SlogP: 2.4174	Reactive groups: 0

Topological Properties
Globularity: 0.020233	Sterimol/B1: 2.31303	Sterimol/B2: 3.5169	Sterimol/B3: 3.5888
Sterimol/B4: 4.55334	Sterimol/L: 18.2819

Surface and Volume Properties
Accessible surface: 541.761	Positive charged surface: 276.95	Negative charged surface: 264.811	Volume: 275.875
Hydrophobic surface: 432.233	Hydrophilic surface: 109.528

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.