MMsINC Database Search


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MMsINC code: MMs00488461

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O1C(C)(C)C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C

InChI:

InChI=1/C16H23NO5/c1-15(2)16(3,19)17(14(18)22-15)9-8-11-6-7-12(20-4)13(10-11)21-5/h6-7,10,19H,8-9H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5448 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.64796	SlogP: 2.18557	Reactive groups: 0

Topological Properties
Globularity: 0.0604085	Sterimol/B1: 2.27192	Sterimol/B2: 4.04664	Sterimol/B3: 4.93043
Sterimol/B4: 5.43139	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 549.333	Positive charged surface: 394.455	Negative charged surface: 154.878	Volume: 297.375
Hydrophobic surface: 398.575	Hydrophilic surface: 150.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.