MMsINC Database Search


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MMsINC code: MMs02441733

Type: Neutral
Formula: C₁₂H₁₅NO₆

SMILES:

O1CC(O)C(O)C(O)C1NC(Oc1ccccc1)=O

InChI:

InChI=1/C12H15NO6/c14-8-6-18-11(10(16)9(8)15)13-12(17)19-7-4-2-1-3-5-7/h1-5,8-11,14-16H,6H2,(H,13,17)/t8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8245 kcal/mol

Physical Properties
Molecular Weight: 269.253 g/mol	logS: -1.13685	SlogP: -0.786	Reactive groups: 0

Topological Properties
Globularity: 0.0670616	Sterimol/B1: 2.93782	Sterimol/B2: 3.51761	Sterimol/B3: 4.03092
Sterimol/B4: 4.34483	Sterimol/L: 15.067

Surface and Volume Properties
Accessible surface: 486.896	Positive charged surface: 323.615	Negative charged surface: 163.281	Volume: 236.75
Hydrophobic surface: 303.674	Hydrophilic surface: 183.222

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.