MMsINC Database Search


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MMsINC code: MMs00056677

Type: Neutral
Formula: C₁₅H₂₁NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccccc1

InChI:

InChI=1/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4752 kcal/mol

Physical Properties
Molecular Weight: 311.334 g/mol	logS: -1.2456	SlogP: -0.5867	Reactive groups: 0

Topological Properties
Globularity: 0.0907549	Sterimol/B1: 2.20244	Sterimol/B2: 3.34085	Sterimol/B3: 3.50539
Sterimol/B4: 9.81417	Sterimol/L: 13.9799

Surface and Volume Properties
Accessible surface: 553.963	Positive charged surface: 377.535	Negative charged surface: 176.428	Volume: 289
Hydrophobic surface: 376.869	Hydrophilic surface: 177.094

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: no related molecules available.