MMsINC Database Search


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MMsINC code: MMs02340258

Type: Neutral
Formula: C₁₀H₁₂INO₃

SMILES:

Ic1cc(cc(C)c1O)CC(N)C(O)=O

InChI:

InChI=1/C10H12INO3/c1-5-2-6(3-7(11)9(5)13)4-8(12)10(14)15/h2-3,8,13H,4,12H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9797 kcal/mol

Physical Properties
Molecular Weight: 321.114 g/mol	logS: -1.89715	SlogP: 1.25959	Reactive groups: 0

Topological Properties
Globularity: 0.0674697	Sterimol/B1: 2.38247	Sterimol/B2: 2.92648	Sterimol/B3: 3.24936
Sterimol/B4: 7.80054	Sterimol/L: 12.5268

Surface and Volume Properties
Accessible surface: 443.845	Positive charged surface: 232.629	Negative charged surface: 211.216	Volume: 220.125
Hydrophobic surface: 269.813	Hydrophilic surface: 174.032

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.