MMsINC Database Search


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MMsINC code: MMs01332316

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C17H23NO5/c1-21-13-8-9-14(15(10-13)22-2)17(20)23-11-16(19)18-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4652 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.51108	SlogP: 2.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0254175	Sterimol/B1: 1.969	Sterimol/B2: 3.15101	Sterimol/B3: 3.63804
Sterimol/B4: 8.75104	Sterimol/L: 18.3285

Surface and Volume Properties
Accessible surface: 606.292	Positive charged surface: 473.552	Negative charged surface: 132.74	Volume: 311.25
Hydrophobic surface: 511.935	Hydrophilic surface: 94.357

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

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.