MMsINC Database Search


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MMsINC code: MMs03833605

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅

SMILES:

Fc1ccc(cc1)CC(NC(=O)Nc1ccc(OC)cc1OC)C(OC)=O

InChI:

InChI=1/C19H21FN2O5/c1-25-14-8-9-15(17(11-14)26-2)21-19(24)22-16(18(23)27-3)10-12-4-6-13(20)7-5-12/h4-9,11,16H,10H2,1-3H3,(H2,21,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8913 kcal/mol

Physical Properties
Molecular Weight: 376.384 g/mol	logS: -4.06147	SlogP: 2.74867	Reactive groups: 0

Topological Properties
Globularity: 0.20669	Sterimol/B1: 2.04634	Sterimol/B2: 6.22753	Sterimol/B3: 6.99616
Sterimol/B4: 8.45102	Sterimol/L: 14.8084

Surface and Volume Properties
Accessible surface: 658.315	Positive charged surface: 461.501	Negative charged surface: 196.813	Volume: 344.125
Hydrophobic surface: 571.146	Hydrophilic surface: 87.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.