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MMsINC code: MMs03071446

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2C(C)C)c(c1)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-4-25-19-11-6-5-8-16(19)18-12-17(21(23)24)15-10-7-9-14(13(2)3)20(15)22-18/h5-13H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.925 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.9065	SlogP: 5.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0573284	Sterimol/B1: 2.5112	Sterimol/B2: 3.6237	Sterimol/B3: 3.62467
Sterimol/B4: 11.2949	Sterimol/L: 14.1502

Surface and Volume Properties
Accessible surface: 551.367	Positive charged surface: 336.111	Negative charged surface: 203.589	Volume: 334.25
Hydrophobic surface: 403.57	Hydrophilic surface: 147.797

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071447
PUBCHEM-ZINC03756835