MMsINC Database Search


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MMsINC code: MMs00736800

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

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

InChI:

InChI=1/C12H16INO/c1-3-4-9(2)14-12(15)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2066 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -3.89394	SlogP: 3.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0922344	Sterimol/B1: 2.31118	Sterimol/B2: 2.80612	Sterimol/B3: 3.81953
Sterimol/B4: 6.58004	Sterimol/L: 15.0028

Surface and Volume Properties
Accessible surface: 483.401	Positive charged surface: 248.093	Negative charged surface: 235.309	Volume: 241
Hydrophobic surface: 407.137	Hydrophilic surface: 76.264

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.