MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00605116

Type: Neutral
Formula: C₁₄H₁₈INO

SMILES:

Ic1ccc(cc1)C(NC(=O)C1CCCC1)C

InChI:

InChI=1/C14H18INO/c1-10(11-6-8-13(15)9-7-11)16-14(17)12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0882 kcal/mol

Physical Properties
Molecular Weight: 343.208 g/mol	logS: -4.18904	SlogP: 3.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0906036	Sterimol/B1: 2.13568	Sterimol/B2: 2.16073	Sterimol/B3: 5.25413
Sterimol/B4: 6.09054	Sterimol/L: 15.9106

Surface and Volume Properties
Accessible surface: 511.018	Positive charged surface: 280.508	Negative charged surface: 230.51	Volume: 266.25
Hydrophobic surface: 462.68	Hydrophilic surface: 48.338

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.