MMsINC Database Search


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

MMsINC code: MMs02302899

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

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

InChI:

InChI=1/C14H18O3/c1-4-11-6-8-12(9-7-11)14(3,16)10-13(15)17-5-2/h4,6-9,16H,1,5,10H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9826 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.1971	SlogP: 2.8018	Reactive groups: 1

Topological Properties
Globularity: 0.050611	Sterimol/B1: 2.55201	Sterimol/B2: 2.81776	Sterimol/B3: 4.02852
Sterimol/B4: 5.40609	Sterimol/L: 16.5605

Surface and Volume Properties
Accessible surface: 491.992	Positive charged surface: 300.597	Negative charged surface: 191.395	Volume: 240.75
Hydrophobic surface: 352.729	Hydrophilic surface: 139.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.