MMsINC Database Search


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MMsINC code: MMs00548113

Type: Ionized
Formula: C₁₆H₉INO₄-

SMILES:

Ic1ccc(cc1C(=O)[O-])CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10INO4/c17-13-6-5-9(7-12(13)16(21)22)8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8175 kcal/mol

Physical Properties
Molecular Weight: 406.155 g/mol	logS: -4.924	SlogP: 1.7173	Reactive groups: 0

Topological Properties
Globularity: 0.121059	Sterimol/B1: 3.11164	Sterimol/B2: 3.84949	Sterimol/B3: 4.86485
Sterimol/B4: 5.27274	Sterimol/L: 14.9296

Surface and Volume Properties
Accessible surface: 526.026	Positive charged surface: 203.585	Negative charged surface: 322.442	Volume: 281.875
Hydrophobic surface: 370.185	Hydrophilic surface: 155.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00548112
CHEMBLOCK-ZINC04343514