MMsINC Database Search


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MMsINC code: MMs02339079

Type: Neutral
Formula: C₁₁H₁₄INO₂

SMILES:

IC(C(NC(OC)=O)c1ccccc1)C

InChI:

InChI=1/C11H14INO2/c1-8(12)10(13-11(14)15-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9054 kcal/mol

Physical Properties
Molecular Weight: 319.142 g/mol	logS: -3.74331	SlogP: 3.4226	Reactive groups: 0

Topological Properties
Globularity: 0.125958	Sterimol/B1: 2.66656	Sterimol/B2: 3.41101	Sterimol/B3: 4.07111
Sterimol/B4: 6.02011	Sterimol/L: 12.9758

Surface and Volume Properties
Accessible surface: 450.816	Positive charged surface: 254.427	Negative charged surface: 196.39	Volume: 229.5
Hydrophobic surface: 387.736	Hydrophilic surface: 63.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.