MMsINC Database Search


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MMsINC code: MMs02662941

Type: Neutral
Formula: C₁₀H₁₂INO

SMILES:

Ic1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C10H12INO/c1-7(2)10(13)12-9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6978 kcal/mol

Physical Properties
Molecular Weight: 289.116 g/mol	logS: -2.98939	SlogP: 2.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0416061	Sterimol/B1: 2.64652	Sterimol/B2: 2.74244	Sterimol/B3: 3.13423
Sterimol/B4: 4.96117	Sterimol/L: 14.1978

Surface and Volume Properties
Accessible surface: 427.693	Positive charged surface: 211.646	Negative charged surface: 216.047	Volume: 204.875
Hydrophobic surface: 354.437	Hydrophilic surface: 73.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.