MMsINC Database Search


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

MMsINC code: MMs02304743

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC(=O)C(CCCC)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5415 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.16318	SlogP: 3.045	Reactive groups: 0

Topological Properties
Globularity: 0.129986	Sterimol/B1: 2.93799	Sterimol/B2: 3.69281	Sterimol/B3: 3.88867
Sterimol/B4: 5.55296	Sterimol/L: 13.5108

Surface and Volume Properties
Accessible surface: 424.638	Positive charged surface: 274.104	Negative charged surface: 150.535	Volume: 202.875
Hydrophobic surface: 320.761	Hydrophilic surface: 103.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02304744
NCID-ZINC01668660