MMsINC Database Search


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

MMsINC code: MMs03483163

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(C)c1cc(ccc1O)CCC(O)CC(=O)CCc1ccccc1

InChI:

InChI=1/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.31 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -3.03213	SlogP: 3.28624	Reactive groups: 1

Topological Properties
Globularity: 0.0350412	Sterimol/B1: 2.26828	Sterimol/B2: 2.92208	Sterimol/B3: 4.15852
Sterimol/B4: 7.21759	Sterimol/L: 20.4369

Surface and Volume Properties
Accessible surface: 646.955	Positive charged surface: 435.564	Negative charged surface: 211.391	Volume: 332.125
Hydrophobic surface: 527.51	Hydrophilic surface: 119.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.