MMsINC Database Search


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MMsINC code: MMs01000445

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C23H27NO2/c1-16-10-11-17(2)21(14-16)26-13-12-24-15-19(22(25)23(3,4)5)18-8-6-7-9-20(18)24/h6-11,14-15H,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1277 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -4.96548	SlogP: 5.83234	Reactive groups: 0

Topological Properties
Globularity: 0.160472	Sterimol/B1: 1.969	Sterimol/B2: 4.37016	Sterimol/B3: 7.41073
Sterimol/B4: 7.72657	Sterimol/L: 16.485

Surface and Volume Properties
Accessible surface: 656.753	Positive charged surface: 403.832	Negative charged surface: 247.259	Volume: 369.75
Hydrophobic surface: 579.619	Hydrophilic surface: 77.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.