MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02194391

Type: Neutral
Formula: C₁₅H₁₂INO₂

SMILES:

Ic1cc(ccc1)\C=C\C(Oc1ccc(nc1)C)=O

InChI:

InChI=1/C15H12INO2/c1-11-5-7-14(10-17-11)19-15(18)8-6-12-3-2-4-13(16)9-12/h2-10H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.38 kcal/mol

Physical Properties
Molecular Weight: 365.17 g/mol	logS: -4.05153	SlogP: 3.61342	Reactive groups: 0

Topological Properties
Globularity: 0.0282124	Sterimol/B1: 3.20219	Sterimol/B2: 3.49423	Sterimol/B3: 3.62998
Sterimol/B4: 5.7259	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 538.558	Positive charged surface: 253.624	Negative charged surface: 284.933	Volume: 270.125
Hydrophobic surface: 488.812	Hydrophilic surface: 49.746

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.