MMsINC Database Search


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

MMsINC code: MMs00746124

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CCCOc1cc(C)c(cc1)C)c1ccc(cc1OC)C=O

InChI:

InChI=1/C19H22O4/c1-14-5-7-17(11-15(14)2)22-9-4-10-23-18-8-6-16(13-20)12-19(18)21-3/h5-8,11-13H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6498 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.48608	SlogP: 3.97244	Reactive groups: 1

Topological Properties
Globularity: 0.00749589	Sterimol/B1: 2.38093	Sterimol/B2: 2.5118	Sterimol/B3: 3.7394
Sterimol/B4: 6.64021	Sterimol/L: 19.3677

Surface and Volume Properties
Accessible surface: 622.374	Positive charged surface: 425.847	Negative charged surface: 196.527	Volume: 316.5
Hydrophobic surface: 540.208	Hydrophilic surface: 82.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.