MMsINC Database Search


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MMsINC code: MMs01442820

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)N1CC(CC(C1)C)C)=O)cccc2

InChI:

InChI=1/C20H23NO4/c1-13-9-14(2)11-21(10-13)18(22)12-25-20(24)17-8-7-15-5-3-4-6-16(15)19(17)23/h3-8,13-14,23H,9-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7626 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.50681	SlogP: 3.2067	Reactive groups: 0

Topological Properties
Globularity: 0.0287902	Sterimol/B1: 2.23258	Sterimol/B2: 2.63582	Sterimol/B3: 4.93214
Sterimol/B4: 5.82924	Sterimol/L: 18.9828

Surface and Volume Properties
Accessible surface: 599.035	Positive charged surface: 387.534	Negative charged surface: 201.263	Volume: 332.75
Hydrophobic surface: 461.75	Hydrophilic surface: 137.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.