MMsINC Database Search


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MMsINC code: MMs00571581

Type: Neutral
Formula: C₂₃H₂₀FNO₄

SMILES:

Fc1ccc(-n2c3c(cc(O)c4c3cccc4)c(C(OCCOC)=O)c2C)cc1

InChI:

InChI=1/C23H20FNO4/c1-14-21(23(27)29-12-11-28-2)19-13-20(26)17-5-3-4-6-18(17)22(19)25(14)16-9-7-15(24)8-10-16/h3-10,13,26H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.411 kcal/mol

Physical Properties
Molecular Weight: 393.414 g/mol	logS: -6.04132	SlogP: 4.74002	Reactive groups: 0

Topological Properties
Globularity: 0.09424	Sterimol/B1: 3.16856	Sterimol/B2: 3.81875	Sterimol/B3: 5.27772
Sterimol/B4: 8.86863	Sterimol/L: 16.0512

Surface and Volume Properties
Accessible surface: 657.381	Positive charged surface: 398.395	Negative charged surface: 243.193	Volume: 365.875
Hydrophobic surface: 570.791	Hydrophilic surface: 86.59

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.