MMsINC Database Search


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MMsINC code: MMs03077216

Type: Neutral
Formula: C₁₆H₁₈INO₂

SMILES:

IC1=C(Oc2cc(cc(c2)C)C)C(CC)=C(NC1=O)C

InChI:

InChI=1/C16H18INO2/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1852 kcal/mol

Physical Properties
Molecular Weight: 383.229 g/mol	logS: -6.16907	SlogP: 4.25154	Reactive groups: 0

Topological Properties
Globularity: 0.257396	Sterimol/B1: 2.01314	Sterimol/B2: 2.83183	Sterimol/B3: 7.34927
Sterimol/B4: 7.57634	Sterimol/L: 13.3116

Surface and Volume Properties
Accessible surface: 540.296	Positive charged surface: 288.453	Negative charged surface: 251.842	Volume: 295
Hydrophobic surface: 452.988	Hydrophilic surface: 87.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.