MMsINC Database Search


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MMsINC code: MMs02090792

Type: Neutral
Formula: C₂₃H₂₁FN₂O₄

SMILES:

Fc1ccc(NC(=O)C(=O)c2[nH]c(C)c(C(OCC)=O)c2-c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H21FN2O4/c1-4-30-23(29)18-14(3)25-20(19(18)15-7-5-13(2)6-8-15)21(27)22(28)26-17-11-9-16(24)10-12-17/h5-12,25H,4H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.965 kcal/mol

Physical Properties
Molecular Weight: 408.429 g/mol	logS: -6.49997	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.0538708	Sterimol/B1: 2.10158	Sterimol/B2: 3.66855	Sterimol/B3: 5.06277
Sterimol/B4: 9.38852	Sterimol/L: 19.1501

Surface and Volume Properties
Accessible surface: 698.731	Positive charged surface: 405.672	Negative charged surface: 293.058	Volume: 382
Hydrophobic surface: 563.346	Hydrophilic surface: 135.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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.