MMsINC Database Search


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MMsINC code: MMs00077219

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)N1CCOCC1

InChI:

InChI=1/C20H25NO4/c1-20(2,3)15-4-6-16(7-5-15)24-14-17-8-9-18(25-17)19(22)21-10-12-23-13-11-21/h4-9H,10-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.264 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -5.45885	SlogP: 3.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0462511	Sterimol/B1: 2.57323	Sterimol/B2: 3.77031	Sterimol/B3: 3.81545
Sterimol/B4: 7.40554	Sterimol/L: 18.4704

Surface and Volume Properties
Accessible surface: 634.088	Positive charged surface: 446.528	Negative charged surface: 187.56	Volume: 342.375
Hydrophobic surface: 526.24	Hydrophilic surface: 107.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.