MMsINC Database Search


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MMsINC code: MMs01624059

Type: Neutral
Formula: C₁₁H₁₂INO

SMILES:

Ic1ccccc1NC(=O)C1CCC1

InChI:

InChI=1/C11H12INO/c12-9-6-1-2-7-10(9)13-11(14)8-4-3-5-8/h1-2,6-8H,3-5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8997 kcal/mol

Physical Properties
Molecular Weight: 301.127 g/mol	logS: -3.40257	SlogP: 3.0298	Reactive groups: 0

Topological Properties
Globularity: 0.069915	Sterimol/B1: 2.51497	Sterimol/B2: 3.2545	Sterimol/B3: 3.26785
Sterimol/B4: 7.00264	Sterimol/L: 12.3979

Surface and Volume Properties
Accessible surface: 423.422	Positive charged surface: 97.7271	Negative charged surface: 164.79	Volume: 210.5
Hydrophobic surface: 397.81	Hydrophilic surface: 25.612

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.