MMsINC Database Search


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

MMsINC code: MMs02674142

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)CC

InChI:

InChI=1/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9793 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.99968	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.0304436	Sterimol/B1: 2.3765	Sterimol/B2: 2.37855	Sterimol/B3: 3.45313
Sterimol/B4: 7.10303	Sterimol/L: 11.929

Surface and Volume Properties
Accessible surface: 413.018	Positive charged surface: 316.927	Negative charged surface: 96.0908	Volume: 197.75
Hydrophobic surface: 350.807	Hydrophilic surface: 62.211

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.