MMsINC Database Search


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MMsINC code: MMs00733659

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C12H16INO/c1-9(2)7-8-14-12(15)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2957 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -4.08195	SlogP: 3.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0315663	Sterimol/B1: 2.42146	Sterimol/B2: 2.89629	Sterimol/B3: 3.6131
Sterimol/B4: 4.96948	Sterimol/L: 16.5841

Surface and Volume Properties
Accessible surface: 486.686	Positive charged surface: 253.916	Negative charged surface: 232.77	Volume: 243.25
Hydrophobic surface: 401.959	Hydrophilic surface: 84.727

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.