MMsINC Database Search


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MMsINC code: MMs03276627

Type: Neutral
Formula: C₁₃H₁₈INO

SMILES:

Ic1ccc(NC(=O)CCCCCC)cc1

InChI:

InChI=1/C13H18INO/c1-2-3-4-5-6-13(16)15-12-9-7-11(14)8-10-12/h7-10H,2-6H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3992 kcal/mol

Physical Properties
Molecular Weight: 331.197 g/mol	logS: -4.8485	SlogP: 4.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0226234	Sterimol/B1: 2.62993	Sterimol/B2: 3.12751	Sterimol/B3: 3.33762
Sterimol/B4: 4.42438	Sterimol/L: 18.9217

Surface and Volume Properties
Accessible surface: 525.249	Positive charged surface: 308.494	Negative charged surface: 216.755	Volume: 258.25
Hydrophobic surface: 458.822	Hydrophilic surface: 66.427

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.