MMsINC Database Search


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

MMsINC code: MMs02311635

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

Oc1cc(O)ccc1C(CCC)c1ccc(O)cc1O

InChI:

InChI=1/C16H18O4/c1-2-3-12(13-6-4-10(17)8-15(13)19)14-7-5-11(18)9-16(14)20/h4-9,12,17-20H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5301 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.28567	SlogP: 3.441	Reactive groups: 0

Topological Properties
Globularity: 0.315206	Sterimol/B1: 2.26153	Sterimol/B2: 3.45647	Sterimol/B3: 4.86682
Sterimol/B4: 9.35001	Sterimol/L: 12.5023

Surface and Volume Properties
Accessible surface: 500.155	Positive charged surface: 323.678	Negative charged surface: 176.477	Volume: 265.5
Hydrophobic surface: 303.351	Hydrophilic surface: 196.804

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.