MMsINC Database Search


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

MMsINC code: MMs03498238

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

OC(=O)CCC(=O)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H20O3/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(17)10-11-15(18)19/h4-9H,10-11H2,1-3H3,(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1166 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -3.97487	SlogP: 3.4312	Reactive groups: 1

Topological Properties
Globularity: 0.028838	Sterimol/B1: 2.37512	Sterimol/B2: 4.05202	Sterimol/B3: 4.11126
Sterimol/B4: 4.87411	Sterimol/L: 17.8658

Surface and Volume Properties
Accessible surface: 526.12	Positive charged surface: 316.419	Negative charged surface: 209.701	Volume: 271.25
Hydrophobic surface: 346.209	Hydrophilic surface: 179.911

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

MMs03498239
PUBCHEM-ZINC06022948