MMsINC Database Search


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MMsINC code: MMs00616510

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1cc(ccc1)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1069 kcal/mol

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

Topological Properties
Globularity: 0.0326421	Sterimol/B1: 2.41188	Sterimol/B2: 2.93657	Sterimol/B3: 3.60998
Sterimol/B4: 6.7976	Sterimol/L: 14.7713

Surface and Volume Properties
Accessible surface: 486.113	Positive charged surface: 252.656	Negative charged surface: 233.457	Volume: 242.5
Hydrophobic surface: 399.909	Hydrophilic surface: 86.204

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.