MMsINC Database Search


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MMsINC code: MMs01354881

Type: Neutral
Formula: C₂₁H₁₉FN₂O₅

SMILES:

Fc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(noc3C)C)cc2)cc1

InChI:

InChI=1/C21H19FN2O5/c1-13-19(14(2)29-24-13)11-27-18-9-3-15(4-10-18)21(26)28-12-20(25)23-17-7-5-16(22)6-8-17/h3-10H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.072 kcal/mol

Physical Properties
Molecular Weight: 398.39 g/mol	logS: -5.14943	SlogP: 4.07144	Reactive groups: 0

Topological Properties
Globularity: 0.0506047	Sterimol/B1: 2.06711	Sterimol/B2: 3.84804	Sterimol/B3: 6.47325
Sterimol/B4: 7.19173	Sterimol/L: 21.1386

Surface and Volume Properties
Accessible surface: 693.019	Positive charged surface: 375.91	Negative charged surface: 317.109	Volume: 359.875
Hydrophobic surface: 572.221	Hydrophilic surface: 120.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.