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MMsINC code: MMs01722269

Type: Neutral
Formula: C₁₆H₂₅NO₆

SMILES:

O(CC(O)CNC(CC)CO)c1ccc(cc1OC)C(OC)=O

InChI:

InChI=1/C16H25NO6/c1-4-12(9-18)17-8-13(19)10-23-14-6-5-11(16(20)22-3)7-15(14)21-2/h5-7,12-13,17-19H,4,8-10H2,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2916 kcal/mol

Physical Properties
Molecular Weight: 327.377 g/mol	logS: -1.75821	SlogP: 0.582	Reactive groups: 0

Topological Properties
Globularity: 0.0509772	Sterimol/B1: 2.07902	Sterimol/B2: 5.3717	Sterimol/B3: 5.87752
Sterimol/B4: 6.45433	Sterimol/L: 18.4135

Surface and Volume Properties
Accessible surface: 634.107	Positive charged surface: 494.643	Negative charged surface: 139.464	Volume: 322.25
Hydrophobic surface: 466.432	Hydrophilic surface: 167.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01722270
ENAMINE-ZINC07063747