MMsINC Database Search


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MMsINC code: MMs02867349

Type: Neutral
Formula: C₁₁H₁₄INO

SMILES:

Ic1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C11H14INO/c1-2-3-4-11(14)13-10-7-5-9(12)6-8-10/h5-8H,2-4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4339 kcal/mol

Physical Properties
Molecular Weight: 303.143 g/mol	logS: -3.81806	SlogP: 3.4199	Reactive groups: 0

Topological Properties
Globularity: 0.0282985	Sterimol/B1: 2.53883	Sterimol/B2: 3.13916	Sterimol/B3: 3.29476
Sterimol/B4: 4.47342	Sterimol/L: 16.5279

Surface and Volume Properties
Accessible surface: 468.355	Positive charged surface: 254.445	Negative charged surface: 213.91	Volume: 224.875
Hydrophobic surface: 402.425	Hydrophilic surface: 65.93

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

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.