MMsINC Database Search


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

MMsINC code: MMs02365984

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C(=O)CCC1CCCC1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H18O4/c16-14(10-9-11-5-1-2-6-11)19-13-8-4-3-7-12(13)15(17)18/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1926 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -4.38363	SlogP: 3.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0564984	Sterimol/B1: 2.85376	Sterimol/B2: 3.57971	Sterimol/B3: 4.06816
Sterimol/B4: 6.07628	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 506.313	Positive charged surface: 339.417	Negative charged surface: 166.895	Volume: 256.125
Hydrophobic surface: 396.402	Hydrophilic surface: 109.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02365985
NCID-ZINC01758504