MMsINC Database Search


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

MMsINC code: MMs02289784

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C(CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C19H26O3/c1-18(2,3)16(21)14(17(22)19(4,5)6)12-15(20)13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7679 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.21623	SlogP: 4.106	Reactive groups: 0

Topological Properties
Globularity: 0.12238	Sterimol/B1: 2.18627	Sterimol/B2: 2.63941	Sterimol/B3: 4.46172
Sterimol/B4: 9.01008	Sterimol/L: 13.9985

Surface and Volume Properties
Accessible surface: 547.455	Positive charged surface: 323.62	Negative charged surface: 223.835	Volume: 319.375
Hydrophobic surface: 407.04	Hydrophilic surface: 140.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02289785
NCID-ZINC01649956