MMsINC Database Search


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MMsINC code: MMs02273009

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)=31.7119 kcal/mol

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

Topological Properties
Globularity: 0.153147	Sterimol/B1: 3.033	Sterimol/B2: 3.5992	Sterimol/B3: 3.83822
Sterimol/B4: 4.97828	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 453.828	Positive charged surface: 264.579	Negative charged surface: 189.249	Volume: 230.625
Hydrophobic surface: 273.18	Hydrophilic surface: 180.648

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.