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MMsINC code: MMs03452311

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,24H,2,5-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9366 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.53901	SlogP: 3.7487	Reactive groups: 1

Topological Properties
Globularity: 0.0955244	Sterimol/B1: 2.92737	Sterimol/B2: 3.63779	Sterimol/B3: 3.78429
Sterimol/B4: 7.69244	Sterimol/L: 16.4291

Surface and Volume Properties
Accessible surface: 585.996	Positive charged surface: 374.894	Negative charged surface: 206.942	Volume: 327.875
Hydrophobic surface: 510.792	Hydrophilic surface: 75.204

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

MMs03452312
PUBCHEM-ZINC05934610