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MMsINC code: MMs00706493

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C20H19NO3/c1-2-3-12-24-15-10-8-14(9-11-15)19-13-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-11,13H,2-3,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4101 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.43258	SlogP: 4.7789	Reactive groups: 0

Topological Properties
Globularity: 0.00584031	Sterimol/B1: 2.38116	Sterimol/B2: 2.38236	Sterimol/B3: 4.90732
Sterimol/B4: 5.76104	Sterimol/L: 19.8348

Surface and Volume Properties
Accessible surface: 601.805	Positive charged surface: 363.316	Negative charged surface: 226.836	Volume: 318.5
Hydrophobic surface: 463.014	Hydrophilic surface: 138.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00706494
CHEMBRIDGE-ZINC02297549