MMsINC Database Search


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

MMsINC code: MMs03932913

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2c(cc(CC=C)c(O)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C16H18O3/c1-5-7-11-8-13-9(3)12(6-2)16(18)19-15(13)10(4)14(11)17/h5,8,17H,1,6-7H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3617 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.59025	SlogP: 3.53159	Reactive groups: 0

Topological Properties
Globularity: 0.0657824	Sterimol/B1: 2.23985	Sterimol/B2: 3.91148	Sterimol/B3: 4.30047
Sterimol/B4: 5.95307	Sterimol/L: 13.6496

Surface and Volume Properties
Accessible surface: 493.175	Positive charged surface: 315.591	Negative charged surface: 177.585	Volume: 261.125
Hydrophobic surface: 343.196	Hydrophilic surface: 149.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.