MMsINC Database Search


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

MMsINC code: MMs02353665

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/C(O)=O)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16O3/c1-23-16-11-9-14(10-12-16)13-19(20(21)22)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,21,22)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.195 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.56585	SlogP: 4.4736	Reactive groups: 0

Topological Properties
Globularity: 0.0794685	Sterimol/B1: 3.08013	Sterimol/B2: 4.27256	Sterimol/B3: 5.12389
Sterimol/B4: 5.56786	Sterimol/L: 16.9007

Surface and Volume Properties
Accessible surface: 547.532	Positive charged surface: 335.59	Negative charged surface: 203.323	Volume: 298.375
Hydrophobic surface: 473.301	Hydrophilic surface: 74.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02353666
NCID-ZINC01730816