MMsINC Database Search


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

MMsINC code: MMs00356995

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

Oc1ccc(cc1/C(/O)=C\C(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H22O3/c1-13-5-10-17(21)16(11-13)19(23)12-18(22)14-6-8-15(9-7-14)20(2,3)4/h5-12,21,23H,1-4H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.2 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.76914	SlogP: 4.77992	Reactive groups: 1

Topological Properties
Globularity: 0.0286514	Sterimol/B1: 1.97922	Sterimol/B2: 3.2438	Sterimol/B3: 3.87788
Sterimol/B4: 7.71321	Sterimol/L: 16.992

Surface and Volume Properties
Accessible surface: 577.727	Positive charged surface: 348.762	Negative charged surface: 228.965	Volume: 315.625
Hydrophobic surface: 433.168	Hydrophilic surface: 144.559

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00356996 ASINEX-ZINC04637985	MMs00356998 ASINEX-ZINC04637985	MMs00356997 ASINEX-ZINC04637985
MMs00356999 ASINEX-ZINC04637985