MMsINC Database Search


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MMsINC code: MMs03539109

Type: Neutral
Formula: C₁₅H₁₄INO₄

SMILES:

Ic1cc(Oc2ccc(cc2)CC(N)C(O)=O)ccc1O

InChI:

InChI=1/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.807 kcal/mol

Physical Properties
Molecular Weight: 399.184 g/mol	logS: -3.51939	SlogP: 2.74347	Reactive groups: 0

Topological Properties
Globularity: 0.0665833	Sterimol/B1: 2.90324	Sterimol/B2: 4.71402	Sterimol/B3: 4.74694
Sterimol/B4: 5.22141	Sterimol/L: 16.7534

Surface and Volume Properties
Accessible surface: 546.798	Positive charged surface: 270.625	Negative charged surface: 276.173	Volume: 288.125
Hydrophobic surface: 366.732	Hydrophilic surface: 180.066

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.