MMsINC Database Search


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

MMsINC code: MMs00868499

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCCC)c2C

InChI:

InChI=1/C16H18O3/c1-3-9-18-14-8-7-12-11-5-4-6-13(11)16(17)19-15(12)10(14)2/h7-8H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6952 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.27136	SlogP: 3.64032	Reactive groups: 0

Topological Properties
Globularity: 0.0214298	Sterimol/B1: 2.61962	Sterimol/B2: 2.82625	Sterimol/B3: 2.85847
Sterimol/B4: 6.10243	Sterimol/L: 15.6882

Surface and Volume Properties
Accessible surface: 508.588	Positive charged surface: 350.728	Negative charged surface: 157.86	Volume: 256.875
Hydrophobic surface: 429.593	Hydrophilic surface: 78.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.