MMsINC Database Search


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MMsINC code: MMs00681175

Type: Ionized
Formula: C₁₅H₁₁INO₃-

SMILES:

Ic1ccc(NCC(=O)c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H12INO3/c16-12-5-7-13(8-6-12)17-9-14(18)10-1-3-11(4-2-10)15(19)20/h1-8,17H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8619 kcal/mol

Physical Properties
Molecular Weight: 380.161 g/mol	logS: -4.50196	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.00310865	Sterimol/B1: 2.38226	Sterimol/B2: 2.39182	Sterimol/B3: 2.60176
Sterimol/B4: 5.57324	Sterimol/L: 18.837

Surface and Volume Properties
Accessible surface: 528.011	Positive charged surface: 208.706	Negative charged surface: 319.305	Volume: 274.25
Hydrophobic surface: 391.931	Hydrophilic surface: 136.08

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

MMs00681174
CHEMBRIDGE-ZINC01178242