MMsINC Database Search


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MMsINC code: MMs02617139

Type: Neutral
Formula: C₁₂H₁₄INO₂

SMILES:

Ic1ccc(cc1)CC1(NCCC1)C(O)=O

InChI:

InChI=1/C12H14INO2/c13-10-4-2-9(3-5-10)8-12(11(15)16)6-1-7-14-12/h2-5,14H,1,6-8H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9219 kcal/mol

Physical Properties
Molecular Weight: 331.153 g/mol	logS: -2.72659	SlogP: 2.04047	Reactive groups: 0

Topological Properties
Globularity: 0.150125	Sterimol/B1: 2.76616	Sterimol/B2: 3.56018	Sterimol/B3: 4.01771
Sterimol/B4: 5.00573	Sterimol/L: 13.7265

Surface and Volume Properties
Accessible surface: 446.91	Positive charged surface: 239.509	Negative charged surface: 207.401	Volume: 236.125
Hydrophobic surface: 363.528	Hydrophilic surface: 83.382

Pharmacophoric Properties
Hydrogen bond donors: 3	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.