MMsINC Database Search


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

MMsINC code: MMs00745602

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CCCCOc1cc(ccc1)C(C)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C21H26O4/c1-16(2)18-7-6-8-19(14-18)24-11-4-5-12-25-20-10-9-17(15-22)13-21(20)23-3/h6-10,13-16H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9273 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -5.24437	SlogP: 4.8691	Reactive groups: 1

Topological Properties
Globularity: 0.014696	Sterimol/B1: 2.37464	Sterimol/B2: 4.28376	Sterimol/B3: 4.87458
Sterimol/B4: 5.95784	Sterimol/L: 21.5488

Surface and Volume Properties
Accessible surface: 688.831	Positive charged surface: 487.19	Negative charged surface: 201.641	Volume: 354.375
Hydrophobic surface: 561.792	Hydrophilic surface: 127.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.