MMsINC Database Search


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

MMsINC code: MMs02391378

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

OC(=O)C1C2C=CC(C1C(O)=O)C12CCCC1

InChI:

InChI=1/C13H16O4/c14-11(15)9-7-3-4-8(10(9)12(16)17)13(7)5-1-2-6-13/h3-4,7-10H,1-2,5-6H2,(H,14,15)(H,16,17)/t7-,8+,9+,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4816 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.8857	SlogP: 1.7642	Reactive groups: 0

Topological Properties
Globularity: 0.23534	Sterimol/B1: 3.25611	Sterimol/B2: 3.7187	Sterimol/B3: 3.85067
Sterimol/B4: 4.08486	Sterimol/L: 11.5331

Surface and Volume Properties
Accessible surface: 403.291	Positive charged surface: 290.819	Negative charged surface: 112.472	Volume: 216.125
Hydrophobic surface: 250.095	Hydrophilic surface: 153.196

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02391379
NCID-ZINC04565663