MMsINC Database Search


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MMsINC code: MMs02334045

Type: Neutral
Formula: C₁₀H₇IO₂

SMILES:

ICC=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C10H7IO2/c11-6-7-5-9(12)8-3-1-2-4-10(8)13-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.555 kcal/mol

Physical Properties
Molecular Weight: 286.068 g/mol	logS: -4.58886	SlogP: 2.5806	Reactive groups: 1

Topological Properties
Globularity: 0.0348929	Sterimol/B1: 2.28203	Sterimol/B2: 4.11493	Sterimol/B3: 4.3167
Sterimol/B4: 4.44236	Sterimol/L: 11.9769

Surface and Volume Properties
Accessible surface: 391.783	Positive charged surface: 166.58	Negative charged surface: 225.203	Volume: 186.75
Hydrophobic surface: 348.873	Hydrophilic surface: 42.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.