MMsINC Database Search


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

MMsINC code: MMs01401150

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C20H22O3/c1-12-7-6-8-17(16(12)5)20(22)23-11-19(21)18-10-14(3)13(2)9-15(18)4/h6-10H,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.45 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -6.23546	SlogP: 4.2684	Reactive groups: 0

Topological Properties
Globularity: 0.00944267	Sterimol/B1: 2.46144	Sterimol/B2: 2.58832	Sterimol/B3: 3.75256
Sterimol/B4: 5.97949	Sterimol/L: 18.316

Surface and Volume Properties
Accessible surface: 588.669	Positive charged surface: 358.997	Negative charged surface: 229.672	Volume: 322.25
Hydrophobic surface: 537.657	Hydrophilic surface: 51.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.