MMsINC Database Search


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MMsINC code: MMs01237234

Type: Tautomer
Formula: C₁₇H₁₄INO₃

SMILES:

Ic1ccc(-n2c3c(cc(OC)cc3)c(C(O)=O)c2C)cc1

InChI:

InChI=1/C17H14INO3/c1-10-16(17(20)21)14-9-13(22-2)7-8-15(14)19(10)12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3723 kcal/mol

Physical Properties
Molecular Weight: 407.207 g/mol	logS: -4.71734	SlogP: 4.25032	Reactive groups: 0

Topological Properties
Globularity: 0.0738314	Sterimol/B1: 3.08789	Sterimol/B2: 3.69144	Sterimol/B3: 3.95814
Sterimol/B4: 8.13591	Sterimol/L: 15.9432

Surface and Volume Properties
Accessible surface: 559.149	Positive charged surface: 273.34	Negative charged surface: 280.274	Volume: 301.25
Hydrophobic surface: 455.39	Hydrophilic surface: 103.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01237233
ENAMINE-ZINC00999248