MMsINC Database Search


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MMsINC code: MMs03801308

Type: Neutral
Formula: C₁₁H₁₁IN₂O₂

SMILES:

Ic1c2[nH]cc(c2ccc1)CC(N)C(O)=O

InChI:

InChI=1/C11H11IN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5811 kcal/mol

Physical Properties
Molecular Weight: 330.125 g/mol	logS: -2.38853	SlogP: 1.72687	Reactive groups: 0

Topological Properties
Globularity: 0.0537698	Sterimol/B1: 2.54521	Sterimol/B2: 2.67044	Sterimol/B3: 3.35136
Sterimol/B4: 6.31135	Sterimol/L: 14.1484

Surface and Volume Properties
Accessible surface: 439.665	Positive charged surface: 205.382	Negative charged surface: 230.954	Volume: 224.875
Hydrophobic surface: 270.449	Hydrophilic surface: 169.216

Pharmacophoric Properties
Hydrogen bond donors: 4	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.