MMsINC Database Search


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

MMsINC code: MMs01792954

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1c2c(CCC1(C)C)cc1C3=C(CCC3)C(Oc1c2)=O

InChI:

InChI=1/C17H18O3/c1-17(2)7-6-10-8-13-11-4-3-5-12(11)16(18)19-15(13)9-14(10)20-17/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8808 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.62197	SlogP: 3.64667	Reactive groups: 0

Topological Properties
Globularity: 0.053132	Sterimol/B1: 1.98417	Sterimol/B2: 3.91023	Sterimol/B3: 4.77973
Sterimol/B4: 4.89925	Sterimol/L: 14.4652

Surface and Volume Properties
Accessible surface: 477.087	Positive charged surface: 321.618	Negative charged surface: 155.468	Volume: 263.25
Hydrophobic surface: 375.643	Hydrophilic surface: 101.444

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.