MMsINC Database Search


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MMsINC code: MMs01292679

Type: Tautomer
Formula: C₁₅H₁₁IO₃

SMILES:

Ic1ccc(cc1)CC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H11IO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6515 kcal/mol

Physical Properties
Molecular Weight: 366.154 g/mol	logS: -4.48008	SlogP: 3.41477	Reactive groups: 0

Topological Properties
Globularity: 0.0305569	Sterimol/B1: 2.4488	Sterimol/B2: 3.006	Sterimol/B3: 3.25396
Sterimol/B4: 7.06709	Sterimol/L: 16.1372

Surface and Volume Properties
Accessible surface: 501.236	Positive charged surface: 228.294	Negative charged surface: 272.941	Volume: 263.625
Hydrophobic surface: 405.855	Hydrophilic surface: 95.381

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:

MMs01292678
ENAMINE-ZINC03166199