MMsINC Database Search


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MMsINC code: MMs00000765

Type: Neutral
Formula: C₁₁H₁₄INO₂

SMILES:

Ic1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C11H14INO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4353 kcal/mol

Physical Properties
Molecular Weight: 319.142 g/mol	logS: -2.65862	SlogP: 2.3397	Reactive groups: 1

Topological Properties
Globularity: 0.0794665	Sterimol/B1: 2.76797	Sterimol/B2: 3.29742	Sterimol/B3: 4.07356
Sterimol/B4: 4.23454	Sterimol/L: 16.5874

Surface and Volume Properties
Accessible surface: 472.996	Positive charged surface: 252.15	Negative charged surface: 220.846	Volume: 231.75
Hydrophobic surface: 372.006	Hydrophilic surface: 100.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00000766
ACDBLOCKS-ZINC02553906