MMsINC Database Search


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

MMsINC code: MMs00259247

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C19H20O4/c1-2-3-13-22-17-11-9-16(10-12-17)19(21)23-14-18(20)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4258 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.96044	SlogP: 3.9052	Reactive groups: 0

Topological Properties
Globularity: 0.00578829	Sterimol/B1: 2.37544	Sterimol/B2: 2.37601	Sterimol/B3: 3.15666
Sterimol/B4: 6.47253	Sterimol/L: 21.4302

Surface and Volume Properties
Accessible surface: 613.072	Positive charged surface: 370.797	Negative charged surface: 242.275	Volume: 313.5
Hydrophobic surface: 512.322	Hydrophilic surface: 100.75

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.