MMsINC Database Search


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MMsINC code: MMs03539300

Type: Neutral
Formula: C₁₅H₁₄INO₄

SMILES:

Ic1cc(ccc1Oc1ccc(O)cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8668 kcal/mol

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

Topological Properties
Globularity: 0.0692235	Sterimol/B1: 2.53196	Sterimol/B2: 3.3743	Sterimol/B3: 4.71741
Sterimol/B4: 7.33719	Sterimol/L: 16.3139

Surface and Volume Properties
Accessible surface: 552.146	Positive charged surface: 284.145	Negative charged surface: 268.001	Volume: 288
Hydrophobic surface: 362.543	Hydrophilic surface: 189.603

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.