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MMsINC code: MMs03310596

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O(C(=O)C(O)(c1ccc(cc1C)C)c1ccccc1)CCN(CC)CC

InChI:

InChI=1/C22H29NO3/c1-5-23(6-2)14-15-26-21(24)22(25,19-10-8-7-9-11-19)20-13-12-17(3)16-18(20)4/h7-13,16,25H,5-6,14-15H2,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.393 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -4.83212	SlogP: 3.73584	Reactive groups: 0

Topological Properties
Globularity: 0.174581	Sterimol/B1: 2.52275	Sterimol/B2: 5.51333	Sterimol/B3: 5.62416
Sterimol/B4: 6.23192	Sterimol/L: 15.8284

Surface and Volume Properties
Accessible surface: 633.462	Positive charged surface: 426.941	Negative charged surface: 206.521	Volume: 371.625
Hydrophobic surface: 554.323	Hydrophilic surface: 79.139

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

MMs03310597
PUBCHEM-ZINC05572745