MMsINC Database Search


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MMsINC code: MMs01237233

Type: Neutral
Formula: C₁₇H₁₃INO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9894 kcal/mol

Physical Properties
Molecular Weight: 406.199 g/mol	logS: -4.97779	SlogP: 2.91562	Reactive groups: 0

Topological Properties
Globularity: 0.0447814	Sterimol/B1: 2.65274	Sterimol/B2: 3.32425	Sterimol/B3: 3.72209
Sterimol/B4: 8.35022	Sterimol/L: 16.0707

Surface and Volume Properties
Accessible surface: 547.372	Positive charged surface: 251.701	Negative charged surface: 290.382	Volume: 299.875
Hydrophobic surface: 450.904	Hydrophilic surface: 96.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01237234
ENAMINE-ZINC00999248