MMsINC Database Search


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MMsINC code: MMs01502630

Type: Neutral
Formula: C₁₇H₁₄INO₃

SMILES:

Ic1ccccc1NC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C17H14INO3/c1-21-12-6-7-13-11(10-22-16(13)9-12)8-17(20)19-15-5-3-2-4-14(15)18/h2-7,9-10H,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8081 kcal/mol

Physical Properties
Molecular Weight: 407.207 g/mol	logS: -5.90357	SlogP: 4.22717	Reactive groups: 0

Topological Properties
Globularity: 0.10293	Sterimol/B1: 2.15406	Sterimol/B2: 4.31726	Sterimol/B3: 5.46321
Sterimol/B4: 7.65995	Sterimol/L: 15.6241

Surface and Volume Properties
Accessible surface: 571.931	Positive charged surface: 299.931	Negative charged surface: 268.164	Volume: 300.75
Hydrophobic surface: 522.987	Hydrophilic surface: 48.944

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.