MMsINC Database Search


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

MMsINC code: MMs00056825

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)C

InChI:

InChI=1/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2158 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.14852	SlogP: 2.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0414311	Sterimol/B1: 2.55623	Sterimol/B2: 2.98581	Sterimol/B3: 3.83889
Sterimol/B4: 4.2082	Sterimol/L: 12.5612

Surface and Volume Properties
Accessible surface: 386.299	Positive charged surface: 260.024	Negative charged surface: 126.275	Volume: 185.875
Hydrophobic surface: 325.117	Hydrophilic surface: 61.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.