MMsINC Database Search


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MMsINC code: MMs03068648

Type: Neutral
Formula: C₁₂H₁₄INO₂

SMILES:

Ic1cc(ccc1)CN1CCCC1C(O)=O

InChI:

InChI=1/C12H14INO2/c13-10-4-1-3-9(7-10)8-14-6-2-5-11(14)12(15)16/h1,3-4,7,11H,2,5-6,8H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6501 kcal/mol

Physical Properties
Molecular Weight: 331.153 g/mol	logS: -2.79607	SlogP: 2.6066	Reactive groups: 0

Topological Properties
Globularity: 0.0981169	Sterimol/B1: 3.08592	Sterimol/B2: 3.11597	Sterimol/B3: 4.11016
Sterimol/B4: 6.2253	Sterimol/L: 12.351

Surface and Volume Properties
Accessible surface: 462.627	Positive charged surface: 248.415	Negative charged surface: 214.212	Volume: 238.625
Hydrophobic surface: 372.022	Hydrophilic surface: 90.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.