MMsINC Database Search


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MMsINC code: MMs00964805

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC(CC)C)=O)c(c12)C)c1ccc(cc1)CC

InChI:

InChI=1/C22H27NO3/c1-5-13(3)26-22(25)21-14(4)20-18(23-21)11-17(12-19(20)24)16-9-7-15(6-2)8-10-16/h7-10,13,17,23H,5-6,11-12H2,1-4H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9868 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.5961	SlogP: 4.75346	Reactive groups: 0

Topological Properties
Globularity: 0.0536278	Sterimol/B1: 2.42643	Sterimol/B2: 3.70444	Sterimol/B3: 3.8859
Sterimol/B4: 8.29569	Sterimol/L: 18.7695

Surface and Volume Properties
Accessible surface: 660.648	Positive charged surface: 438.225	Negative charged surface: 222.423	Volume: 361.75
Hydrophobic surface: 505.808	Hydrophilic surface: 154.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.