MMsINC Database Search


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MMsINC code: MMs00239018

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

o1c2cc(n(c2cc1C)CC(OC1CCCCC1)=O)C(OCC)=O

InChI:

InChI=1/C18H23NO5/c1-3-22-18(21)15-10-16-14(9-12(2)23-16)19(15)11-17(20)24-13-7-5-4-6-8-13/h9-10,13H,3-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2137 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -4.1908	SlogP: 3.86172	Reactive groups: 1

Topological Properties
Globularity: 0.0698021	Sterimol/B1: 2.45361	Sterimol/B2: 2.87586	Sterimol/B3: 3.86317
Sterimol/B4: 10.0448	Sterimol/L: 15.2288

Surface and Volume Properties
Accessible surface: 595.903	Positive charged surface: 399.733	Negative charged surface: 196.17	Volume: 325.25
Hydrophobic surface: 501.718	Hydrophilic surface: 94.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.