MMsINC Database Search


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MMsINC code: MMs02777970

Type: Neutral
Formula: C₁₃H₉F₃INO

SMILES:

Ic1cc(ccc1Oc1ncc(cc1)C(F)(F)F)C

InChI:

InChI=1/C13H9F3INO/c1-8-2-4-11(10(17)6-8)19-12-5-3-9(7-18-12)13(14,15)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.295 kcal/mol

Physical Properties
Molecular Weight: 379.119 g/mol	logS: -4.7427	SlogP: 5.11722	Reactive groups: 0

Topological Properties
Globularity: 0.096093	Sterimol/B1: 3.0554	Sterimol/B2: 3.73938	Sterimol/B3: 5.19673
Sterimol/B4: 5.22213	Sterimol/L: 14.2313

Surface and Volume Properties
Accessible surface: 487.591	Positive charged surface: 196.446	Negative charged surface: 291.145	Volume: 247.25
Hydrophobic surface: 378.165	Hydrophilic surface: 109.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.