MMsINC Database Search


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MMsINC code: MMs02119299

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(Oc2cc(ccc2)C(N)CC(O)=O)ccc1

InChI:

InChI=1/C16H14F3NO3/c17-16(18,19)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(20)9-15(21)22/h1-8,14H,9,20H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9886 kcal/mol

Physical Properties
Molecular Weight: 325.286 g/mol	logS: -3.76682	SlogP: 4.3792	Reactive groups: 0

Topological Properties
Globularity: 0.160823	Sterimol/B1: 2.52634	Sterimol/B2: 2.99145	Sterimol/B3: 5.19459
Sterimol/B4: 8.74144	Sterimol/L: 11.7701

Surface and Volume Properties
Accessible surface: 527.711	Positive charged surface: 254.955	Negative charged surface: 272.755	Volume: 274.875
Hydrophobic surface: 290.483	Hydrophilic surface: 237.228

Pharmacophoric Properties
Hydrogen bond donors: 3	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.