MMsINC Database Search


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MMsINC code: MMs00671760

Type: Neutral
Formula: C₁₄H₁₂INO₄

SMILES:

Ic1cc(ccc1OCc1cc([N+](=O)[O-])ccc1)CO

InChI:

InChI=1/C14H12INO4/c15-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)16(18)19/h1-7,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2012 kcal/mol

Physical Properties
Molecular Weight: 385.157 g/mol	logS: -4.75593	SlogP: 3.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0705793	Sterimol/B1: 2.41375	Sterimol/B2: 3.95891	Sterimol/B3: 5.20956
Sterimol/B4: 6.39368	Sterimol/L: 16.6407

Surface and Volume Properties
Accessible surface: 535.85	Positive charged surface: 234.389	Negative charged surface: 301.461	Volume: 272.25
Hydrophobic surface: 385.682	Hydrophilic surface: 150.168

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