MMsINC Database Search


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MMsINC code: MMs02410157

Type: Neutral
Formula: C₁₃H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C1Nc1ccccc1C(OC)=O

InChI:

InChI=1/C13H17NO6/c1-19-13(18)7-4-2-3-5-8(7)14-12-11(17)10(16)9(6-15)20-12/h2-5,9-12,14-17H,6H2,1H3/t9-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.009 kcal/mol

Physical Properties
Molecular Weight: 283.28 g/mol	logS: -1.12766	SlogP: -0.6759	Reactive groups: 0

Topological Properties
Globularity: 0.182276	Sterimol/B1: 1.969	Sterimol/B2: 4.33421	Sterimol/B3: 4.57099
Sterimol/B4: 8.82546	Sterimol/L: 12.3932

Surface and Volume Properties
Accessible surface: 504.036	Positive charged surface: 370.195	Negative charged surface: 133.841	Volume: 254.125
Hydrophobic surface: 330.999	Hydrophilic surface: 173.037

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.