MMsINC Database Search


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MMsINC code: MMs01451362

Type: Neutral
Formula: C₁₈H₁₆F₃NO₆

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H16F3NO6/c1-25-12-6-9(7-13(26-2)17(12)27-3)18(24)28-8-14(23)22-11-5-4-10(19)15(20)16(11)21/h4-7H,8H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.351 kcal/mol

Physical Properties
Molecular Weight: 399.321 g/mol	logS: -4.79912	SlogP: 2.9252	Reactive groups: 0

Topological Properties
Globularity: 0.0161883	Sterimol/B1: 1.969	Sterimol/B2: 2.76848	Sterimol/B3: 2.85818
Sterimol/B4: 8.64705	Sterimol/L: 18.6641

Surface and Volume Properties
Accessible surface: 649.852	Positive charged surface: 435.351	Negative charged surface: 214.501	Volume: 330.125
Hydrophobic surface: 546.999	Hydrophilic surface: 102.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.