MMsINC Database Search


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MMsINC code: MMs01359153

Type: Neutral
Formula: C₂₂H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C1(CCCC1)C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C22H22FNO4/c1-15(25)16-4-10-19(11-5-16)24-20(26)14-28-21(27)22(12-2-3-13-22)17-6-8-18(23)9-7-17/h4-11H,2-3,12-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.18 kcal/mol

Physical Properties
Molecular Weight: 383.419 g/mol	logS: -5.7637	SlogP: 4.022	Reactive groups: 0

Topological Properties
Globularity: 0.0496533	Sterimol/B1: 3.14857	Sterimol/B2: 4.44314	Sterimol/B3: 4.71727
Sterimol/B4: 6.43369	Sterimol/L: 18.6745

Surface and Volume Properties
Accessible surface: 647.631	Positive charged surface: 377.419	Negative charged surface: 270.212	Volume: 358.25
Hydrophobic surface: 540.332	Hydrophilic surface: 107.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.