MMsINC Database Search


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MMsINC code: MMs03033116

Type: Neutral
Formula: C₁₀H₁₃IN₂O₄

SMILES:

IC1=CN(C2CC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H13IN2O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4H2,(H,12,16,17)/t5-,6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4163 kcal/mol

Physical Properties
Molecular Weight: 352.128 g/mol	logS: -2.40451	SlogP: 0.0553	Reactive groups: 0

Topological Properties
Globularity: 0.147354	Sterimol/B1: 2.94121	Sterimol/B2: 3.05853	Sterimol/B3: 4.00451
Sterimol/B4: 4.10688	Sterimol/L: 14.293

Surface and Volume Properties
Accessible surface: 458.442	Positive charged surface: 259.25	Negative charged surface: 199.191	Volume: 231.625
Hydrophobic surface: 267.769	Hydrophilic surface: 190.673

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

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.