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MMsINC code: MMs03362148

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCCC2C)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-15-7-5-6-12-23(15)13-18-20(24)11-10-17-21(25)19(14-26-22(17)18)16-8-3-2-4-9-16/h2-4,8-11,14-15,25H,5-7,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8291 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.86622	SlogP: 4.1372	Reactive groups: 1

Topological Properties
Globularity: 0.0938555	Sterimol/B1: 2.41083	Sterimol/B2: 2.51791	Sterimol/B3: 5.18506
Sterimol/B4: 8.57329	Sterimol/L: 16.7182

Surface and Volume Properties
Accessible surface: 603.137	Positive charged surface: 382.592	Negative charged surface: 214.772	Volume: 343.75
Hydrophobic surface: 523.474	Hydrophilic surface: 79.663

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

MMs03362149
PUBCHEM-ZINC05729993