MMsINC Database Search


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MMsINC code: MMs00436117

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccc(OCC)cc3)C2=O)cccc1

InChI:

InChI=1/C20H21NO4/c1-2-23-16-10-8-15(9-11-16)14-21-18-7-4-3-6-17(18)20(19(21)22)24-12-5-13-25-20/h3-4,6-11H,2,5,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2253 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.44072	SlogP: 3.7997	Reactive groups: 0

Topological Properties
Globularity: 0.120924	Sterimol/B1: 2.51954	Sterimol/B2: 4.05941	Sterimol/B3: 5.76636
Sterimol/B4: 7.09174	Sterimol/L: 16.2115

Surface and Volume Properties
Accessible surface: 585.054	Positive charged surface: 399.882	Negative charged surface: 185.172	Volume: 328.5
Hydrophobic surface: 514.746	Hydrophilic surface: 70.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.