MMsINC Database Search


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MMsINC code: MMs01691913

Type: Neutral
Formula: C₁₅H₁₆INO

SMILES:

Ic1ccccc1CNCC(O)c1ccccc1

InChI:

InChI=1/C15H16INO/c16-14-9-5-4-8-13(14)10-17-11-15(18)12-6-2-1-3-7-12/h1-9,15,17-18H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6518 kcal/mol

Physical Properties
Molecular Weight: 353.203 g/mol	logS: -3.68226	SlogP: 3.4763	Reactive groups: 0

Topological Properties
Globularity: 0.0402654	Sterimol/B1: 2.8234	Sterimol/B2: 3.65539	Sterimol/B3: 3.99584
Sterimol/B4: 5.26363	Sterimol/L: 16.3679

Surface and Volume Properties
Accessible surface: 522.897	Positive charged surface: 257.72	Negative charged surface: 265.177	Volume: 273
Hydrophobic surface: 469.84	Hydrophilic surface: 53.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01691914
ENAMINE-ZINC06651074