MMsINC Database Search


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

MMsINC code: MMs03269884

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(O)CC(C)C

InChI:

InChI=1/C14H18O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-6,8,10,12,15H,7,9H2,1-2H3/b5-3-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5675 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.17624	SlogP: 2.8355	Reactive groups: 0

Topological Properties
Globularity: 0.127813	Sterimol/B1: 2.88862	Sterimol/B2: 2.93298	Sterimol/B3: 4.58631
Sterimol/B4: 6.2046	Sterimol/L: 13.8451

Surface and Volume Properties
Accessible surface: 462.18	Positive charged surface: 320.303	Negative charged surface: 141.877	Volume: 237.5
Hydrophobic surface: 326.911	Hydrophilic surface: 135.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.