MMsINC Database Search


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MMsINC code: MMs02235106

Type: Neutral
Formula: C₁₀H₁₃NO₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC=C(O)C1=O

InChI:

InChI=1/C10H13NO6/c12-4-6-7(14)8(15)10(17-6)11-3-1-2-5(13)9(11)16/h1-3,6-8,10,12-15H,4H2/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.225 kcal/mol

Physical Properties
Molecular Weight: 243.215 g/mol	logS: 0.17698	SlogP: -1.7768	Reactive groups: 0

Topological Properties
Globularity: 0.107016	Sterimol/B1: 3.16491	Sterimol/B2: 3.19518	Sterimol/B3: 3.60822
Sterimol/B4: 5.31395	Sterimol/L: 12.0386

Surface and Volume Properties
Accessible surface: 420.885	Positive charged surface: 294.314	Negative charged surface: 126.571	Volume: 204.75
Hydrophobic surface: 216.615	Hydrophilic surface: 204.27

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.