MMsINC Database Search


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MMsINC code: MMs02546035

Type: Neutral
Formula: C₁₅H₂₀INO₄

SMILES:

ICC(NC(OC(C)(C)C)=O)C(OCc1ccccc1)=O

InChI:

InChI=1/C15H20INO4/c1-15(2,3)21-14(19)17-12(9-16)13(18)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9893 kcal/mol

Physical Properties
Molecular Weight: 405.232 g/mol	logS: -4.8059	SlogP: 3.3245	Reactive groups: 1

Topological Properties
Globularity: 0.0538548	Sterimol/B1: 2.37178	Sterimol/B2: 3.0533	Sterimol/B3: 4.53491
Sterimol/B4: 6.35263	Sterimol/L: 18.0099

Surface and Volume Properties
Accessible surface: 583.352	Positive charged surface: 337.109	Negative charged surface: 246.243	Volume: 309.25
Hydrophobic surface: 458.685	Hydrophilic surface: 124.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.