MMsINC Database Search


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MMsINC code: MMs00504777

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1n(CCc2ccccc2)c(cc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4578 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.06275	SlogP: 4.68994	Reactive groups: 0

Topological Properties
Globularity: 0.0562279	Sterimol/B1: 3.01423	Sterimol/B2: 3.85357	Sterimol/B3: 5.29303
Sterimol/B4: 7.96877	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 617.628	Positive charged surface: 376.017	Negative charged surface: 241.611	Volume: 352.375
Hydrophobic surface: 503.614	Hydrophilic surface: 114.014

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

MMs00504778
CHEMBLOCK-ZINC00469872