MMsINC Database Search


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MMsINC code: MMs01468450

Type: Neutral
Formula: C₂₀H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(OC(C)C)cc1)C

InChI:

InChI=1/C20H22FNO4/c1-13(2)26-18-10-6-16(7-11-18)20(24)25-12-19(23)22-14(3)15-4-8-17(21)9-5-15/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8603 kcal/mol

Physical Properties
Molecular Weight: 359.397 g/mol	logS: -5.03407	SlogP: 3.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0288934	Sterimol/B1: 2.9947	Sterimol/B2: 3.57096	Sterimol/B3: 4.39651
Sterimol/B4: 4.45575	Sterimol/L: 21.8483

Surface and Volume Properties
Accessible surface: 664.8	Positive charged surface: 391.879	Negative charged surface: 272.921	Volume: 343.75
Hydrophobic surface: 523.11	Hydrophilic surface: 141.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.