MMsINC Database Search


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MMsINC code: MMs02853603

Type: Neutral
Formula: C₁₀H₁₂INO₂

SMILES:

ICC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C10H12INO2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1485 kcal/mol

Physical Properties
Molecular Weight: 305.115 g/mol	logS: -3.77283	SlogP: 2.4588	Reactive groups: 1

Topological Properties
Globularity: 0.0224122	Sterimol/B1: 2.59518	Sterimol/B2: 3.19966	Sterimol/B3: 3.62152
Sterimol/B4: 4.0792	Sterimol/L: 15.8572

Surface and Volume Properties
Accessible surface: 452.883	Positive charged surface: 248.25	Negative charged surface: 204.632	Volume: 213
Hydrophobic surface: 381.229	Hydrophilic surface: 71.654

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.