MMsINC Database Search


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MMsINC code: MMs01765170

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O=C1Nc2cc(ccc2C=C1COC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H23NO3/c1-14-5-6-16-12-17(20(24)23-19(16)11-14)13-26-21(25)15-7-9-18(10-8-15)22(2,3)4/h5-12H,13H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9813 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.89435	SlogP: 4.48502	Reactive groups: 0

Topological Properties
Globularity: 0.0189526	Sterimol/B1: 2.49128	Sterimol/B2: 3.62174	Sterimol/B3: 3.6269
Sterimol/B4: 7.8782	Sterimol/L: 18.6897

Surface and Volume Properties
Accessible surface: 634.977	Positive charged surface: 377.771	Negative charged surface: 257.206	Volume: 352.125
Hydrophobic surface: 473.731	Hydrophilic surface: 161.246

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

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Ions/Tautomers related molecules: no related molecules available.