MMsINC Database Search


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MMsINC code: MMs01422691

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)c1cc(n(c1C)C1CC1)C)c1ccc(cc1OC)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.727 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.41355	SlogP: 4.00824	Reactive groups: 0

Topological Properties
Globularity: 0.0157085	Sterimol/B1: 2.19447	Sterimol/B2: 2.51153	Sterimol/B3: 3.45689
Sterimol/B4: 8.78276	Sterimol/L: 18.4354

Surface and Volume Properties
Accessible surface: 632.447	Positive charged surface: 412.75	Negative charged surface: 219.697	Volume: 342.75
Hydrophobic surface: 510.464	Hydrophilic surface: 121.983

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.