MMsINC Database Search


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MMsINC code: MMs00593097

Type: Neutral
Formula: C₂₀H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(O)c(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H13FN2O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-15(17(24)11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4582 kcal/mol

Physical Properties
Molecular Weight: 348.333 g/mol	logS: -6.60357	SlogP: 4.5918	Reactive groups: 0

Topological Properties
Globularity: 0.00709199	Sterimol/B1: 2.43867	Sterimol/B2: 2.7922	Sterimol/B3: 3.07417
Sterimol/B4: 5.42869	Sterimol/L: 20.4328

Surface and Volume Properties
Accessible surface: 590.548	Positive charged surface: 316.707	Negative charged surface: 273.842	Volume: 311.25
Hydrophobic surface: 478.372	Hydrophilic surface: 112.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.