MMsINC Database Search


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MMsINC code: MMs02896005

Type: Neutral
Formula: C₁₀H₁₂INO

SMILES:

ICC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C10H12INO/c1-8(12-10(13)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3077 kcal/mol

Physical Properties
Molecular Weight: 289.116 g/mol	logS: -3.66649	SlogP: 2.3943	Reactive groups: 1

Topological Properties
Globularity: 0.139002	Sterimol/B1: 2.28938	Sterimol/B2: 2.34122	Sterimol/B3: 4.82454
Sterimol/B4: 5.4565	Sterimol/L: 13.9118

Surface and Volume Properties
Accessible surface: 430.058	Positive charged surface: 207.545	Negative charged surface: 222.513	Volume: 207.875
Hydrophobic surface: 376.929	Hydrophilic surface: 53.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.