MMsINC Database Search


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

MMsINC code: MMs01728043

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)CCC)c1ccc(cc1)C=O

InChI:

InChI=1/C11H12O3/c1-2-3-11(13)14-10-6-4-9(8-12)5-7-10/h4-8H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0885 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.4615	SlogP: 2.2046	Reactive groups: 1

Topological Properties
Globularity: 0.0419896	Sterimol/B1: 2.70269	Sterimol/B2: 3.20086	Sterimol/B3: 3.65176
Sterimol/B4: 3.78838	Sterimol/L: 14.554

Surface and Volume Properties
Accessible surface: 420.916	Positive charged surface: 264.002	Negative charged surface: 156.914	Volume: 192.375
Hydrophobic surface: 300.042	Hydrophilic surface: 120.874

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

Ions/Tautomers related molecules: no related molecules available.