MMsINC Database Search


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MMsINC code: MMs02605614

Type: Neutral
Formula: C₁₅H₁₁I₂NO₂

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)CCC(O)=O

InChI:

InChI=1/C15H11I2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7299 kcal/mol

Physical Properties
Molecular Weight: 491.066 g/mol	logS: -5.27627	SlogP: 4.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0569171	Sterimol/B1: 2.68014	Sterimol/B2: 3.14966	Sterimol/B3: 3.40599
Sterimol/B4: 10.2669	Sterimol/L: 13.4491

Surface and Volume Properties
Accessible surface: 548.445	Positive charged surface: 187.767	Negative charged surface: 348.954	Volume: 295.75
Hydrophobic surface: 449.677	Hydrophilic surface: 98.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules

MMs02605615
OTAVA-ZINC06143203