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MMsINC code: MMs00874921

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.798 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.07783	SlogP: 4.69722	Reactive groups: 0

Topological Properties
Globularity: 0.0236474	Sterimol/B1: 2.55363	Sterimol/B2: 3.55237	Sterimol/B3: 4.67951
Sterimol/B4: 5.4816	Sterimol/L: 18.6966

Surface and Volume Properties
Accessible surface: 587.373	Positive charged surface: 343.994	Negative charged surface: 234.395	Volume: 314.375
Hydrophobic surface: 458.276	Hydrophilic surface: 129.097

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

MMs00874922
CHEMDIV-ZINC02389245