MMsINC Database Search


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

MMsINC code: MMs00836834

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C1CC(CC=C1C)C(C)=C

InChI:

InChI=1/C18H20O4/c1-11(2)13-9-8-12(3)16(10-13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-8,13,16H,1,9-10H2,2-3H3,(H,19,20)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7057 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.01477	SlogP: 3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.125906	Sterimol/B1: 2.40557	Sterimol/B2: 2.46157	Sterimol/B3: 5.25345
Sterimol/B4: 7.4182	Sterimol/L: 15.0526

Surface and Volume Properties
Accessible surface: 547.506	Positive charged surface: 333.352	Negative charged surface: 214.154	Volume: 297.25
Hydrophobic surface: 398.013	Hydrophilic surface: 149.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00836835
CHEMDIV-ZINC00187152