MMsINC Database Search


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

MMsINC code: MMs00608583

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(CC(OCC(=O)c1ccccc1)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H18O4/c1-13-8-9-16(10-14(13)2)21-12-18(20)22-11-17(19)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.608 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.89052	SlogP: 3.10834	Reactive groups: 1

Topological Properties
Globularity: 0.00528797	Sterimol/B1: 2.37819	Sterimol/B2: 2.51216	Sterimol/B3: 3.01173
Sterimol/B4: 5.20959	Sterimol/L: 19.8869

Surface and Volume Properties
Accessible surface: 583.343	Positive charged surface: 330.798	Negative charged surface: 252.545	Volume: 294.25
Hydrophobic surface: 494.555	Hydrophilic surface: 88.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.