MMsINC Database Search


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

MMsINC code: MMs02346802

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(C)c1ccc(cc1CCCC(=O)[O-])C

InChI:

InChI=1/C12H16O3/c1-9-6-7-11(15-2)10(8-9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7046 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.28419	SlogP: 1.07619	Reactive groups: 0

Topological Properties
Globularity: 0.0864211	Sterimol/B1: 2.35912	Sterimol/B2: 3.28438	Sterimol/B3: 3.69485
Sterimol/B4: 7.98556	Sterimol/L: 13.1477

Surface and Volume Properties
Accessible surface: 445.016	Positive charged surface: 293.415	Negative charged surface: 151.601	Volume: 211.875
Hydrophobic surface: 344.225	Hydrophilic surface: 100.791

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:

MMs02346801
NCID-ZINC01722300