MMsINC Database Search


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MMsINC code: MMs00387620

Type: Neutral
Formula: C₂₁H₁₉FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCOC

InChI:

InChI=1/C21H19FN2O5/c1-27-7-6-24(21(26)13-2-4-16(22)5-3-13)11-15-8-14-9-18-19(29-12-28-18)10-17(14)23-20(15)25/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.026 kcal/mol

Physical Properties
Molecular Weight: 398.39 g/mol	logS: -4.45198	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0895072	Sterimol/B1: 2.69218	Sterimol/B2: 2.90752	Sterimol/B3: 5.12444
Sterimol/B4: 7.00694	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 624.503	Positive charged surface: 421.3	Negative charged surface: 203.203	Volume: 353.75
Hydrophobic surface: 483.743	Hydrophilic surface: 140.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.