MMsINC Database Search


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MMsINC code: MMs00616978

Type: Neutral
Formula: C₁₂H₁₄INO₂

SMILES:

Ic1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C12H14INO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h3-6,11H,1-2,7-8H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.229 kcal/mol

Physical Properties
Molecular Weight: 331.153 g/mol	logS: -3.21755	SlogP: 2.2	Reactive groups: 0

Topological Properties
Globularity: 0.0365214	Sterimol/B1: 2.75502	Sterimol/B2: 2.83193	Sterimol/B3: 3.32453
Sterimol/B4: 5.25401	Sterimol/L: 16.2449

Surface and Volume Properties
Accessible surface: 485.391	Positive charged surface: 265.867	Negative charged surface: 219.524	Volume: 241.5
Hydrophobic surface: 436.29	Hydrophilic surface: 49.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.