MMsINC Database Search


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MMsINC code: MMs01508224

Type: Neutral
Formula: C₂₁H₁₆FNO₃

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC1CCCC1=O)=O

InChI:

InChI=1/C21H16FNO3/c22-14-10-8-13(9-11-14)18-12-16(15-4-1-2-5-17(15)23-18)21(25)26-20-7-3-6-19(20)24/h1-2,4-5,8-12,20H,3,6-7H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5468 kcal/mol

Physical Properties
Molecular Weight: 349.361 g/mol	logS: -5.81096	SlogP: 4.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0384472	Sterimol/B1: 2.4685	Sterimol/B2: 3.60013	Sterimol/B3: 3.8312
Sterimol/B4: 11.2697	Sterimol/L: 15.2145

Surface and Volume Properties
Accessible surface: 595.521	Positive charged surface: 317.873	Negative charged surface: 266.577	Volume: 321.75
Hydrophobic surface: 516.793	Hydrophilic surface: 78.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.