MMsINC Database Search


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MMsINC code: MMs02095647

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1n2c(CCC2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C18H16F3NO4/c1-25-16(23)13-12-7-4-8-22(12)15(14(13)17(24)26-2)10-5-3-6-11(9-10)18(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.257 kcal/mol

Physical Properties
Molecular Weight: 367.323 g/mol	logS: -4.47586	SlogP: 4.27117	Reactive groups: 0

Topological Properties
Globularity: 0.0838769	Sterimol/B1: 3.5527	Sterimol/B2: 3.77156	Sterimol/B3: 4.0126
Sterimol/B4: 8.3332	Sterimol/L: 14.6393

Surface and Volume Properties
Accessible surface: 576.952	Positive charged surface: 340.655	Negative charged surface: 236.297	Volume: 314
Hydrophobic surface: 407.972	Hydrophilic surface: 168.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.