MMsINC Database Search


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MMsINC code: MMs03384444

Type: Neutral
Formula: C₉H₁₁ClN₂O₅

SMILES:

ClC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5749 kcal/mol

Physical Properties
Molecular Weight: 262.649 g/mol	logS: -1.10679	SlogP: -0.8045	Reactive groups: 0

Topological Properties
Globularity: 0.166729	Sterimol/B1: 2.52182	Sterimol/B2: 3.49937	Sterimol/B3: 4.19577
Sterimol/B4: 4.47001	Sterimol/L: 12.6393

Surface and Volume Properties
Accessible surface: 427.477	Positive charged surface: 247.301	Negative charged surface: 180.176	Volume: 205.625
Hydrophobic surface: 219.19	Hydrophilic surface: 208.287

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.