MMsINC Database Search


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

MMsINC code: MMs00845905

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(ccc(OCC(=O)c3ccccc3)c2)C(C)=C(CC=C)C1=O

InChI:

InChI=1/C21H18O4/c1-3-7-18-14(2)17-11-10-16(12-20(17)25-21(18)23)24-13-19(22)15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.503 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.26567	SlogP: 4.2169	Reactive groups: 0

Topological Properties
Globularity: 0.0154328	Sterimol/B1: 2.10932	Sterimol/B2: 2.40097	Sterimol/B3: 3.96685
Sterimol/B4: 6.45902	Sterimol/L: 19.9216

Surface and Volume Properties
Accessible surface: 604.01	Positive charged surface: 324.68	Negative charged surface: 279.33	Volume: 326.125
Hydrophobic surface: 459.257	Hydrophilic surface: 144.753

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.