MMsINC Database Search


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

MMsINC code: MMs01975867

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1c2c(c(cc(c2)C)C)C(=O)CC1c1ccc(OC)cc1

InChI:

InChI=1/C18H18O3/c1-11-8-12(2)18-15(19)10-16(21-17(18)9-11)13-4-6-14(20-3)7-5-13/h4-9,16H,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8785 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.53705	SlogP: 4.11404	Reactive groups: 0

Topological Properties
Globularity: 0.0571334	Sterimol/B1: 2.13992	Sterimol/B2: 3.37701	Sterimol/B3: 3.56266
Sterimol/B4: 7.65402	Sterimol/L: 16.0321

Surface and Volume Properties
Accessible surface: 529.742	Positive charged surface: 350.023	Negative charged surface: 179.719	Volume: 281.375
Hydrophobic surface: 486.365	Hydrophilic surface: 43.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.