MMsINC Database Search


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

MMsINC code: MMs01729682

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O=C1CCCCC1C(=O)c1ccccc1

InChI:

InChI=1/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1462 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.72714	SlogP: 2.6286	Reactive groups: 0

Topological Properties
Globularity: 0.0895492	Sterimol/B1: 2.97015	Sterimol/B2: 3.21207	Sterimol/B3: 3.84522
Sterimol/B4: 4.58169	Sterimol/L: 12.8277

Surface and Volume Properties
Accessible surface: 409.741	Positive charged surface: 243.82	Negative charged surface: 165.921	Volume: 205.75
Hydrophobic surface: 354.301	Hydrophilic surface: 55.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01729684
IBS-ZINC00088382