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MMsINC code: MMs03378497

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCCC2)=C(O)C(c2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.031 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.84517	SlogP: 4.1388	Reactive groups: 1

Topological Properties
Globularity: 0.0764076	Sterimol/B1: 2.49984	Sterimol/B2: 2.55864	Sterimol/B3: 4.71707
Sterimol/B4: 8.06996	Sterimol/L: 16.7565

Surface and Volume Properties
Accessible surface: 602.732	Positive charged surface: 394.452	Negative charged surface: 202.689	Volume: 344.5
Hydrophobic surface: 536.198	Hydrophilic surface: 66.534

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

MMs03378498
PUBCHEM-ZINC05764978