MMsINC Database Search


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MMsINC code: MMs01664012

Type: Neutral
Formula: C₁₈H₂₁F₂NO₆

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(OCC(=O)NCCCC(OCC)=O)=O

InChI:

InChI=1/C18H21F2NO6/c1-2-25-16(23)4-3-11-21-15(22)12-26-17(24)10-7-13-5-8-14(9-6-13)27-18(19)20/h5-10,18H,2-4,11-12H2,1H3,(H,21,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4619 kcal/mol

Physical Properties
Molecular Weight: 385.363 g/mol	logS: -3.39832	SlogP: 2.7238	Reactive groups: 1

Topological Properties
Globularity: 0.00527192	Sterimol/B1: 2.63778	Sterimol/B2: 2.63934	Sterimol/B3: 3.24203
Sterimol/B4: 5.28152	Sterimol/L: 25.6863

Surface and Volume Properties
Accessible surface: 693.368	Positive charged surface: 419.289	Negative charged surface: 274.079	Volume: 342.5
Hydrophobic surface: 450.363	Hydrophilic surface: 243.005

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.