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MMsINC code: MMs03347808

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCC(CC2)C)=C(O)C(=C1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0741 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.05423	SlogP: 3.9947	Reactive groups: 1

Topological Properties
Globularity: 0.0932524	Sterimol/B1: 2.2316	Sterimol/B2: 2.47989	Sterimol/B3: 5.28021
Sterimol/B4: 7.85249	Sterimol/L: 17.2582

Surface and Volume Properties
Accessible surface: 605.965	Positive charged surface: 392.084	Negative charged surface: 209.001	Volume: 346
Hydrophobic surface: 522.422	Hydrophilic surface: 83.543

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

MMs03347809
PUBCHEM-ZINC05686211