MMsINC Database Search


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MMsINC code: MMs01587865

Type: Neutral
Formula: C₁₅H₁₄INO₄

SMILES:

Ic1ccc(cc1)C(OC(C(=O)NCc1occc1)C)=O

InChI:

InChI=1/C15H14INO4/c1-10(14(18)17-9-13-3-2-8-20-13)21-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5071 kcal/mol

Physical Properties
Molecular Weight: 399.184 g/mol	logS: -4.77738	SlogP: 3.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0461631	Sterimol/B1: 2.31449	Sterimol/B2: 2.32445	Sterimol/B3: 5.08976
Sterimol/B4: 5.2996	Sterimol/L: 19.7011

Surface and Volume Properties
Accessible surface: 582.881	Positive charged surface: 263.053	Negative charged surface: 319.828	Volume: 293
Hydrophobic surface: 469.401	Hydrophilic surface: 113.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.