MMsINC Database Search


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

MMsINC code: MMs02433573

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

OC(=O)CCC1CC1C(=O)c1ccccc1

InChI:

InChI=1/C13H14O3/c14-12(15)7-6-10-8-11(10)13(16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2028 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -1.95274	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0537885	Sterimol/B1: 2.54047	Sterimol/B2: 3.44814	Sterimol/B3: 3.95677
Sterimol/B4: 5.08524	Sterimol/L: 14.8199

Surface and Volume Properties
Accessible surface: 452.115	Positive charged surface: 265.102	Negative charged surface: 187.013	Volume: 214.5
Hydrophobic surface: 315.964	Hydrophilic surface: 136.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02433574
NCID-ZINC05051920