MMsINC Database Search


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MMsINC code: MMs03917713

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1OCc1ccccc1

InChI:

InChI=1/C13H19NO5/c14-10-12(17)11(16)9(6-15)19-13(10)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7,14H2/t9-,10-,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0144 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -0.75703	SlogP: -0.7641	Reactive groups: 0

Topological Properties
Globularity: 0.0827987	Sterimol/B1: 2.91385	Sterimol/B2: 3.9014	Sterimol/B3: 5.13964
Sterimol/B4: 5.16613	Sterimol/L: 14.0432

Surface and Volume Properties
Accessible surface: 505.589	Positive charged surface: 347.385	Negative charged surface: 158.204	Volume: 249.75
Hydrophobic surface: 312.889	Hydrophilic surface: 192.7

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03917714
SIAL-ZINC04531112