MMsINC Database Search


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MMsINC code: MMs02154676

Type: Neutral
Formula: C₁₈H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc(ccc1)C=1OC(=O)c2c(N=1)c(OC)c(OC)c(OC)c2

InChI:

InChI=1/C18H14F3NO5/c1-24-12-8-11-13(15(26-3)14(12)25-2)22-16(27-17(11)23)9-5-4-6-10(7-9)18(19,20)21/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.299 kcal/mol

Physical Properties
Molecular Weight: 381.306 g/mol	logS: -5.72285	SlogP: 4.2914	Reactive groups: 0

Topological Properties
Globularity: 0.035518	Sterimol/B1: 2.45586	Sterimol/B2: 3.1769	Sterimol/B3: 3.33919
Sterimol/B4: 8.17635	Sterimol/L: 16.5639

Surface and Volume Properties
Accessible surface: 599.739	Positive charged surface: 365.647	Negative charged surface: 234.091	Volume: 312.25
Hydrophobic surface: 411.07	Hydrophilic surface: 188.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.