MMsINC Database Search


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MMsINC code: MMs01564790

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1c(cccc1C)C(C)C)=O

InChI:

InChI=1/C20H23NO4/c1-12(2)15-9-5-7-13(3)18(15)21-17(22)11-25-20(24)16-10-6-8-14(4)19(16)23/h5-10,12,23H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.91294	SlogP: 3.92794	Reactive groups: 0

Topological Properties
Globularity: 0.0788615	Sterimol/B1: 2.4051	Sterimol/B2: 2.83285	Sterimol/B3: 5.45562
Sterimol/B4: 7.9022	Sterimol/L: 17.8179

Surface and Volume Properties
Accessible surface: 624.298	Positive charged surface: 388.959	Negative charged surface: 235.339	Volume: 339.125
Hydrophobic surface: 486.084	Hydrophilic surface: 138.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.