MMsINC Database Search


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

MMsINC code: MMs02247620

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1CCC(CC1)(C(=O)[O-])c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8325 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.07289	SlogP: 0.8174	Reactive groups: 0

Topological Properties
Globularity: 0.152907	Sterimol/B1: 2.91898	Sterimol/B2: 3.59077	Sterimol/B3: 3.75678
Sterimol/B4: 4.80966	Sterimol/L: 12.4073

Surface and Volume Properties
Accessible surface: 403.047	Positive charged surface: 214.475	Negative charged surface: 188.572	Volume: 209.625
Hydrophobic surface: 296.487	Hydrophilic surface: 106.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02247619
NCID-ZINC01593279