MMsINC Database Search


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MMsINC code: MMs03282481

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,28H,10-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.046 kcal/mol

Physical Properties
Molecular Weight: 410.445 g/mol	logS: -4.34695	SlogP: 2.8317	Reactive groups: 1

Topological Properties
Globularity: 0.199642	Sterimol/B1: 2.31665	Sterimol/B2: 2.65146	Sterimol/B3: 7.51686
Sterimol/B4: 9.64771	Sterimol/L: 16.0181

Surface and Volume Properties
Accessible surface: 661.108	Positive charged surface: 426.7	Negative charged surface: 234.408	Volume: 381.25
Hydrophobic surface: 540.905	Hydrophilic surface: 120.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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