MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00724126

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H22O4/c1-20(2,3)17-11-9-16(10-12-17)19(22)24-13-14-5-7-15(8-6-14)18(21)23-4/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0605 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.93582	SlogP: 4.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0434142	Sterimol/B1: 2.67933	Sterimol/B2: 4.07373	Sterimol/B3: 4.80185
Sterimol/B4: 5.57035	Sterimol/L: 19.225

Surface and Volume Properties
Accessible surface: 630.765	Positive charged surface: 403.553	Negative charged surface: 227.212	Volume: 330.625
Hydrophobic surface: 494.277	Hydrophilic surface: 136.488

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.