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MMsINC code: MMs03101886

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C(=O)C1(CCN(CC1)CC(O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H27NO3/c1-2-26-21(25)22(19-11-7-4-8-12-19)13-15-23(16-14-22)17-20(24)18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3371 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.92004	SlogP: 3.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0846728	Sterimol/B1: 2.46754	Sterimol/B2: 3.57753	Sterimol/B3: 3.88685
Sterimol/B4: 9.37593	Sterimol/L: 17.8245

Surface and Volume Properties
Accessible surface: 637.941	Positive charged surface: 411.853	Negative charged surface: 226.088	Volume: 361.375
Hydrophobic surface: 561.507	Hydrophilic surface: 76.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03101887
PUBCHEM-ZINC04214073