MMsINC Database Search


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MMsINC code: MMs02965078

Type: Neutral
Formula: C₁₄H₁₆INO₅

SMILES:

Ic1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC)=O

InChI:

InChI=1/C14H16INO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6972 kcal/mol

Physical Properties
Molecular Weight: 405.188 g/mol	logS: -3.42256	SlogP: 1.5158	Reactive groups: 1

Topological Properties
Globularity: 0.0818769	Sterimol/B1: 2.46244	Sterimol/B2: 3.40098	Sterimol/B3: 3.58893
Sterimol/B4: 10.2644	Sterimol/L: 16.3156

Surface and Volume Properties
Accessible surface: 590.675	Positive charged surface: 342.2	Negative charged surface: 248.474	Volume: 295.375
Hydrophobic surface: 482.02	Hydrophilic surface: 108.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.