MMsINC Database Search


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

MMsINC code: MMs02704371

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)c1ccc(cc1)C)=O)cccc2

InChI:

InChI=1/C20H16O4/c1-13-6-8-15(9-7-13)18(21)12-24-20(23)17-11-10-14-4-2-3-5-16(14)19(17)22/h2-11,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0604 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.85571	SlogP: 3.89352	Reactive groups: 0

Topological Properties
Globularity: 0.0035297	Sterimol/B1: 2.40668	Sterimol/B2: 2.51058	Sterimol/B3: 3.69516
Sterimol/B4: 4.74098	Sterimol/L: 19.8788

Surface and Volume Properties
Accessible surface: 581.071	Positive charged surface: 319.013	Negative charged surface: 251.349	Volume: 306.875
Hydrophobic surface: 476.86	Hydrophilic surface: 104.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.