MMsINC Database Search


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

MMsINC code: MMs02250405

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C)c1ccc(cc1)C(OC(CC(C)C)C)=O

InChI:

InChI=1/C14H20O3/c1-10(2)9-11(3)17-14(15)12-5-7-13(16-4)8-6-12/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1171 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.70362	SlogP: 3.2866	Reactive groups: 0

Topological Properties
Globularity: 0.108645	Sterimol/B1: 2.27129	Sterimol/B2: 4.08132	Sterimol/B3: 5.06389
Sterimol/B4: 5.64965	Sterimol/L: 14.7265

Surface and Volume Properties
Accessible surface: 499.342	Positive charged surface: 342.538	Negative charged surface: 156.804	Volume: 251
Hydrophobic surface: 403.755	Hydrophilic surface: 95.587

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

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.