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MMsINC code: MMs00762114

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NCC(OCC)=O

InChI:

InChI=1/C19H23NO4/c1-2-24-17(21)14-20-18(22)16-8-6-15(7-9-16)10-13-19(23)11-4-3-5-12-19/h6-9,23H,2-5,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0833 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.43679	SlogP: 2.02621	Reactive groups: 1

Topological Properties
Globularity: 0.0298333	Sterimol/B1: 3.42397	Sterimol/B2: 3.75558	Sterimol/B3: 3.8989
Sterimol/B4: 6.24047	Sterimol/L: 20.0699

Surface and Volume Properties
Accessible surface: 642.497	Positive charged surface: 429.159	Negative charged surface: 213.338	Volume: 326.625
Hydrophobic surface: 480.619	Hydrophilic surface: 161.878

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.