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MMsINC code: MMs02633549

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C21H21NO3/c1-13(2)12-25-16-10-8-15(9-11-16)20-14(3)19(21(23)24)17-6-4-5-7-18(17)22-20/h4-11,13H,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6922 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.2796	SlogP: 4.94322	Reactive groups: 0

Topological Properties
Globularity: 0.0334842	Sterimol/B1: 2.36252	Sterimol/B2: 3.13795	Sterimol/B3: 3.76092
Sterimol/B4: 7.95924	Sterimol/L: 18.3109

Surface and Volume Properties
Accessible surface: 610.418	Positive charged surface: 362.487	Negative charged surface: 239.971	Volume: 332.75
Hydrophobic surface: 467.588	Hydrophilic surface: 142.83

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

MMs02633550
PUBCHEM-ZINC00115713