MMsINC Database Search


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MMsINC code: MMs03213323

Type: Neutral
Formula: C₁₆H₁₄F₃NO₄

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(OC)=O)C)cc2)nc1

InChI:

InChI=1/C16H14F3NO4/c1-10(15(21)22-2)23-12-4-6-13(7-5-12)24-14-8-3-11(9-20-14)16(17,18)19/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4923 kcal/mol

Physical Properties
Molecular Weight: 341.285 g/mol	logS: -4.06302	SlogP: 4.1445	Reactive groups: 0

Topological Properties
Globularity: 0.040014	Sterimol/B1: 2.25278	Sterimol/B2: 3.17294	Sterimol/B3: 3.84269
Sterimol/B4: 6.16591	Sterimol/L: 18.3861

Surface and Volume Properties
Accessible surface: 581.742	Positive charged surface: 325.093	Negative charged surface: 256.649	Volume: 287.125
Hydrophobic surface: 405.86	Hydrophilic surface: 175.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.