MMsINC Database Search


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

MMsINC code: MMs02391380

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)=117.908 kcal/mol

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

Topological Properties
Globularity: 0.35393	Sterimol/B1: 2.46166	Sterimol/B2: 3.44816	Sterimol/B3: 3.89855
Sterimol/B4: 7.02516	Sterimol/L: 10.1285

Surface and Volume Properties
Accessible surface: 390.965	Positive charged surface: 283.426	Negative charged surface: 107.539	Volume: 211.75
Hydrophobic surface: 240.654	Hydrophilic surface: 150.311

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

MMs02391381
NCID-ZINC04565672