MMsINC Database Search


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MMsINC code: MMs02356139

Type: Neutral
Formula: C₉H₈INO₃

SMILES:

ICC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H8INO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0591 kcal/mol

Physical Properties
Molecular Weight: 305.071 g/mol	logS: -3.36464	SlogP: 1.7583	Reactive groups: 1

Topological Properties
Globularity: 0.0194512	Sterimol/B1: 2.29834	Sterimol/B2: 2.68907	Sterimol/B3: 3.48699
Sterimol/B4: 5.13898	Sterimol/L: 14.5117

Surface and Volume Properties
Accessible surface: 419.389	Positive charged surface: 192.422	Negative charged surface: 226.967	Volume: 195.875
Hydrophobic surface: 283.767	Hydrophilic surface: 135.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02356140
NCID-ZINC01733755