MMsINC Database Search


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

MMsINC code: MMs02350343

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(CCOCCCC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H18O4/c1-2-3-8-16-9-10-17-12-6-4-11(5-7-12)13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4419 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.5915	SlogP: 2.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0372859	Sterimol/B1: 2.42497	Sterimol/B2: 2.56613	Sterimol/B3: 3.78253
Sterimol/B4: 5.66979	Sterimol/L: 17.975

Surface and Volume Properties
Accessible surface: 514.005	Positive charged surface: 362.097	Negative charged surface: 151.908	Volume: 240.375
Hydrophobic surface: 384.282	Hydrophilic surface: 129.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02350344
NCID-ZINC01726633