MMsINC Database Search


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MMsINC code: MMs03068174

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C22H25NO3/c1-4-14(3)15-10-11-19-17(12-15)18(13-21(24)25)22(23-19)16-8-6-7-9-20(16)26-5-2/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6279 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.498	SlogP: 5.37417	Reactive groups: 0

Topological Properties
Globularity: 0.0891097	Sterimol/B1: 2.93583	Sterimol/B2: 4.97057	Sterimol/B3: 5.32379
Sterimol/B4: 5.41483	Sterimol/L: 16.999

Surface and Volume Properties
Accessible surface: 615.112	Positive charged surface: 402.963	Negative charged surface: 208.606	Volume: 354.625
Hydrophobic surface: 474.8	Hydrophilic surface: 140.312

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.