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MMsINC code: MMs00476542

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

OC=1N(CCCCC)C(C)C(C(OCC)=O)C(=O)C=1c1ccccc1

InChI:

InChI=1/C20H27NO4/c1-4-6-10-13-21-14(3)16(20(24)25-5-2)18(22)17(19(21)23)15-11-8-7-9-12-15/h7-9,11-12,14,16,23H,4-6,10,13H2,1-3H3/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8875 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -4.36046	SlogP: 3.5559	Reactive groups: 1

Topological Properties
Globularity: 0.17495	Sterimol/B1: 3.4346	Sterimol/B2: 6.18258	Sterimol/B3: 6.30759
Sterimol/B4: 6.87532	Sterimol/L: 15.185

Surface and Volume Properties
Accessible surface: 643.412	Positive charged surface: 442.137	Negative charged surface: 201.275	Volume: 350.875
Hydrophobic surface: 506.164	Hydrophilic surface: 137.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00476543
AURORAFEINCHEMIE-ZINC05860567