MMsINC Database Search


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MMsINC code: MMs03217028

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

O1CC(O)C2OC(=O)C(O)(Cc3c4c(n(c3)C)cccc4)C12O

InChI:

InChI=1/C16H17NO6/c1-17-7-9(10-4-2-3-5-11(10)17)6-15(20)14(19)23-13-12(18)8-22-16(13,15)21/h2-5,7,12-13,18,20-21H,6,8H2,1H3/t12-,13+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.287 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -1.90065	SlogP: -0.18383	Reactive groups: 0

Topological Properties
Globularity: 0.0704709	Sterimol/B1: 2.33018	Sterimol/B2: 3.2137	Sterimol/B3: 3.84871
Sterimol/B4: 7.7754	Sterimol/L: 14.7548

Surface and Volume Properties
Accessible surface: 512.008	Positive charged surface: 350.653	Negative charged surface: 158.559	Volume: 278
Hydrophobic surface: 344.734	Hydrophilic surface: 167.274

Pharmacophoric Properties
Hydrogen bond donors: 3	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.