MMsINC Database Search


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MMsINC code: MMs01835968

Type: Neutral
Formula: C₂₂H₁₆FNO₃

SMILES:

Fc1ccccc1NCC1=CC(Oc2c1cc(O)c(c2)-c1ccccc1)=O

InChI:

InChI=1/C22H16FNO3/c23-18-8-4-5-9-19(18)24-13-15-10-22(26)27-21-12-16(20(25)11-17(15)21)14-6-2-1-3-7-14/h1-12,24-25H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.674 kcal/mol

Physical Properties
Molecular Weight: 361.372 g/mol	logS: -6.7308	SlogP: 4.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0736159	Sterimol/B1: 2.65262	Sterimol/B2: 3.60487	Sterimol/B3: 3.92962
Sterimol/B4: 8.42854	Sterimol/L: 17.6755

Surface and Volume Properties
Accessible surface: 608.804	Positive charged surface: 314.707	Negative charged surface: 289.299	Volume: 333.25
Hydrophobic surface: 491.979	Hydrophilic surface: 116.825

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.