MMsINC Database Search


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MMsINC code: MMs02207698

Type: Ionized
Formula: C₁₅H₁₈F₂NO₅-

SMILES:

FC(F)Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-7,11,13H,8H2,1-3H3,(H,18,21)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0389 kcal/mol

Physical Properties
Molecular Weight: 330.307 g/mol	logS: -3.04147	SlogP: 1.89357	Reactive groups: 0

Topological Properties
Globularity: 0.162996	Sterimol/B1: 3.21086	Sterimol/B2: 3.43236	Sterimol/B3: 3.84908
Sterimol/B4: 9.32167	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 532.429	Positive charged surface: 305.677	Negative charged surface: 226.752	Volume: 292.625
Hydrophobic surface: 299.122	Hydrophilic surface: 233.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02207697
NANOSIN-ZINC04510475