MMsINC Database Search


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MMsINC code: MMs01440789

Type: Neutral
Formula: C₁₅H₁₈INO₃

SMILES:

Ic1cc(ccc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C15H18INO3/c16-12-6-4-5-11(9-12)15(19)20-10-14(18)17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3372 kcal/mol

Physical Properties
Molecular Weight: 387.217 g/mol	logS: -4.40184	SlogP: 2.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0322343	Sterimol/B1: 3.12532	Sterimol/B2: 3.39097	Sterimol/B3: 3.75104
Sterimol/B4: 6.3953	Sterimol/L: 17.2433

Surface and Volume Properties
Accessible surface: 569.902	Positive charged surface: 324.004	Negative charged surface: 245.899	Volume: 291.25
Hydrophobic surface: 488.053	Hydrophilic surface: 81.849

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.