MMsINC Database Search


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

MMsINC code: MMs01744274

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(O)c(cc1CC)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H20O4/c1-4-13-10-15(17(20)11-18(13)22-3)16(19)9-12-5-7-14(21-2)8-6-12/h5-8,10-11,20H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3549 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.93366	SlogP: 3.39714	Reactive groups: 0

Topological Properties
Globularity: 0.0553474	Sterimol/B1: 2.28659	Sterimol/B2: 2.42224	Sterimol/B3: 4.91325
Sterimol/B4: 7.23485	Sterimol/L: 18.3161

Surface and Volume Properties
Accessible surface: 568.079	Positive charged surface: 414.693	Negative charged surface: 153.386	Volume: 300.125
Hydrophobic surface: 469.491	Hydrophilic surface: 98.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.