MMsINC Database Search


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MMsINC code: MMs00713733

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(CC(O)CNc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27NO3/c1-20(2,3)15-5-9-19(10-6-15)24-14-17(22)13-21-16-7-11-18(23-4)12-8-16/h5-12,17,21-22H,13-14H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.31 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.89348	SlogP: 3.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0199084	Sterimol/B1: 2.31621	Sterimol/B2: 3.95198	Sterimol/B3: 4.88227
Sterimol/B4: 4.90258	Sterimol/L: 20.6531

Surface and Volume Properties
Accessible surface: 643.724	Positive charged surface: 447.477	Negative charged surface: 196.247	Volume: 345.125
Hydrophobic surface: 517.546	Hydrophilic surface: 126.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.