MMsINC Database Search


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MMsINC code: MMs00829528

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(O)=O

InChI:

InChI=1/C22H23NO3/c1-15-4-11-20(16(2)14-15)23-18(8-13-22(24)25)7-12-21(23)17-5-9-19(26-3)10-6-17/h4-7,9-12,14H,8,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.084 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.69163	SlogP: 4.78691	Reactive groups: 0

Topological Properties
Globularity: 0.136374	Sterimol/B1: 1.969	Sterimol/B2: 3.63761	Sterimol/B3: 4.78868
Sterimol/B4: 10.2329	Sterimol/L: 16.9223

Surface and Volume Properties
Accessible surface: 618.312	Positive charged surface: 396.558	Negative charged surface: 221.754	Volume: 353.5
Hydrophobic surface: 506.661	Hydrophilic surface: 111.651

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

MMs00829529
CHEMDIV-ZINC00037737