MMsINC Database Search


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MMsINC code: MMs02971715

Type: Neutral
Formula: C₁₅H₁₇IN₂O₅

SMILES:

Ic1cc(cc(OCC)c1O)C1NC(=O)NC(=C)C1C(OC)=O

InChI:

InChI=1/C15H17IN2O5/c1-4-23-10-6-8(5-9(16)13(10)19)12-11(14(20)22-3)7(2)17-15(21)18-12/h5-6,11-12,19H,2,4H2,1,3H3,(H2,17,18,21)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4724 kcal/mol

Physical Properties
Molecular Weight: 432.214 g/mol	logS: -3.25466	SlogP: 2.1478	Reactive groups: 1

Topological Properties
Globularity: 0.188377	Sterimol/B1: 2.80904	Sterimol/B2: 3.64889	Sterimol/B3: 4.96437
Sterimol/B4: 8.39925	Sterimol/L: 13.5221

Surface and Volume Properties
Accessible surface: 562.639	Positive charged surface: 331.074	Negative charged surface: 231.565	Volume: 310.625
Hydrophobic surface: 346.932	Hydrophilic surface: 215.707

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.