MMsINC Database Search


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MMsINC code: MMs02435105

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O1C(C(O)C(NC(=O)C)C=O)C(O)COC1c1ccccc1

InChI:

InChI=1/C15H19NO6/c1-9(18)16-11(7-17)13(20)14-12(19)8-21-15(22-14)10-5-3-2-4-6-10/h2-7,11-15,19-20H,8H2,1H3,(H,16,18)/t11-,12-,13-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.837 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -1.48069	SlogP: -0.3785	Reactive groups: 1

Topological Properties
Globularity: 0.102289	Sterimol/B1: 3.03071	Sterimol/B2: 3.3782	Sterimol/B3: 4.65846
Sterimol/B4: 7.39485	Sterimol/L: 14.9599

Surface and Volume Properties
Accessible surface: 539.124	Positive charged surface: 338.296	Negative charged surface: 200.828	Volume: 283.25
Hydrophobic surface: 366.527	Hydrophilic surface: 172.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.