MMsINC Database Search


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MMsINC code: MMs02886495

Type: Neutral
Formula: C₉H₁₀INO₂

SMILES:

Ic1cc(ccc1)CC(N)C(O)=O

InChI:

InChI=1/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1395 kcal/mol

Physical Properties
Molecular Weight: 291.088 g/mol	logS: -2.09863	SlogP: 1.24557	Reactive groups: 0

Topological Properties
Globularity: 0.0746723	Sterimol/B1: 2.43247	Sterimol/B2: 2.79743	Sterimol/B3: 3.23222
Sterimol/B4: 6.4906	Sterimol/L: 11.9429

Surface and Volume Properties
Accessible surface: 405.218	Positive charged surface: 182.303	Negative charged surface: 222.915	Volume: 195.75
Hydrophobic surface: 265.97	Hydrophilic surface: 139.248

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.