MMsINC Database Search


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

MMsINC code: MMs03412754

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1cc(CCC)c(C(OCC)=O)c(O)c1

InChI:

InChI=1/C13H18O4/c1-4-6-9-7-10(16-3)8-11(14)12(9)13(15)17-5-2/h7-8,14H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8788 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -3.28661	SlogP: 2.52997	Reactive groups: 0

Topological Properties
Globularity: 0.0805252	Sterimol/B1: 2.42952	Sterimol/B2: 2.74429	Sterimol/B3: 4.13519
Sterimol/B4: 7.65633	Sterimol/L: 14.1541

Surface and Volume Properties
Accessible surface: 475.331	Positive charged surface: 337.785	Negative charged surface: 137.546	Volume: 239.125
Hydrophobic surface: 349.565	Hydrophilic surface: 125.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.