MMsINC Database Search


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

MMsINC code: MMs02663375

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(=O)CCc1ccccc1)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C19H22O3/c1-19(2,3)16-13-15(10-11-17(16)20)22-18(21)12-9-14-7-5-4-6-8-14/h4-8,10-11,13,20H,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6957 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.78651	SlogP: 4.22787	Reactive groups: 0

Topological Properties
Globularity: 0.0371035	Sterimol/B1: 2.21478	Sterimol/B2: 3.14188	Sterimol/B3: 3.94356
Sterimol/B4: 7.20147	Sterimol/L: 17.9031

Surface and Volume Properties
Accessible surface: 575.76	Positive charged surface: 353.264	Negative charged surface: 222.496	Volume: 306.25
Hydrophobic surface: 464.075	Hydrophilic surface: 111.685

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.