MMsINC Database Search


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MMsINC code: MMs01963192

Type: Neutral
Formula: C₂₁H₁₆FNO₃

SMILES:

Fc1cc(NCc2c3OC(=O)c4c(-c3ccc2O)cccc4)ccc1C

InChI:

InChI=1/C21H16FNO3/c1-12-6-7-13(10-18(12)22)23-11-17-19(24)9-8-15-14-4-2-3-5-16(14)21(25)26-20(15)17/h2-10,23-24H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.706 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -6.34942	SlogP: 4.91782	Reactive groups: 0

Topological Properties
Globularity: 0.046664	Sterimol/B1: 3.68919	Sterimol/B2: 3.92449	Sterimol/B3: 3.99669
Sterimol/B4: 6.64932	Sterimol/L: 17.7278

Surface and Volume Properties
Accessible surface: 583.749	Positive charged surface: 310.331	Negative charged surface: 263.574	Volume: 320.25
Hydrophobic surface: 473.142	Hydrophilic surface: 110.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.