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MMsINC code: MMs03362060

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CC(CCC2)C)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-15-6-5-11-23(12-15)13-18-20(24)10-9-17-21(25)19(14-26-22(17)18)16-7-3-2-4-8-16/h2-4,7-10,14-15,25H,5-6,11-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9848 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.74078	SlogP: 3.9947	Reactive groups: 1

Topological Properties
Globularity: 0.0787546	Sterimol/B1: 2.25393	Sterimol/B2: 3.56325	Sterimol/B3: 4.08002
Sterimol/B4: 8.96496	Sterimol/L: 16.7544

Surface and Volume Properties
Accessible surface: 610.83	Positive charged surface: 392.184	Negative charged surface: 213.189	Volume: 343.875
Hydrophobic surface: 527.214	Hydrophilic surface: 83.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03362061
PUBCHEM-ZINC05729926