MMsINC Database Search


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MMsINC code: MMs02445797

Type: Neutral
Formula: C₁₄H₁₆INO₅

SMILES:

IC1C(O)C(N(OC1C(OC)=O)C(=O)c1ccccc1)C

InChI:

InChI=1/C14H16INO5/c1-8-11(17)10(15)12(14(19)20-2)21-16(8)13(18)9-6-4-3-5-7-9/h3-8,10-12,17H,1-2H3/t8-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.726 kcal/mol

Physical Properties
Molecular Weight: 405.188 g/mol	logS: -4.16953	SlogP: 1.5885	Reactive groups: 1

Topological Properties
Globularity: 0.0612456	Sterimol/B1: 2.34273	Sterimol/B2: 2.94391	Sterimol/B3: 4.37464
Sterimol/B4: 9.1446	Sterimol/L: 13.1912

Surface and Volume Properties
Accessible surface: 518.077	Positive charged surface: 298.24	Negative charged surface: 219.837	Volume: 287.625
Hydrophobic surface: 411.008	Hydrophilic surface: 107.069

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

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.