MMsINC Database Search


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

MMsINC code: MMs02468905

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O=C1CC(=O)C2C(CCCC2)C1C(OCC)=O

InChI:

InChI=1/C13H18O4/c1-2-17-13(16)12-9-6-4-3-5-8(9)10(14)7-11(12)15/h8-9,12H,2-7H2,1H3/t8-,9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1944 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.50494	SlogP: 1.514	Reactive groups: 0

Topological Properties
Globularity: 0.0684925	Sterimol/B1: 2.73495	Sterimol/B2: 3.07122	Sterimol/B3: 4.39045
Sterimol/B4: 5.49076	Sterimol/L: 13.4933

Surface and Volume Properties
Accessible surface: 448.233	Positive charged surface: 316.479	Negative charged surface: 131.754	Volume: 228.875
Hydrophobic surface: 332.673	Hydrophilic surface: 115.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02468907
NCID-ZINC05502085