MMsINC Database Search


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MMsINC code: MMs03849729

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC1CCCCC1O

InChI:

InChI=1/C16H23NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)16(19)17-11-6-4-5-7-12(11)18/h8-9,11-12,18H,4-7H2,1-3H3,(H,17,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2556 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.43553	SlogP: 1.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0553556	Sterimol/B1: 2.10401	Sterimol/B2: 2.90801	Sterimol/B3: 4.07475
Sterimol/B4: 9.32958	Sterimol/L: 16.1881

Surface and Volume Properties
Accessible surface: 569.951	Positive charged surface: 470.03	Negative charged surface: 99.9214	Volume: 297.125
Hydrophobic surface: 480.698	Hydrophilic surface: 89.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.