MMsINC Database Search


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MMsINC code: MMs00608395

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CC)c1ccccc1-n1c(ccc1CCC(O)=O)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6283 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.85837	SlogP: 4.86859	Reactive groups: 0

Topological Properties
Globularity: 0.28732	Sterimol/B1: 1.99434	Sterimol/B2: 2.55387	Sterimol/B3: 8.00129
Sterimol/B4: 8.16902	Sterimol/L: 16.2353

Surface and Volume Properties
Accessible surface: 625.069	Positive charged surface: 386.435	Negative charged surface: 238.634	Volume: 353.75
Hydrophobic surface: 501.147	Hydrophilic surface: 123.922

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

MMs00608396
CHEMBRIDGE-ZINC00319234