MMsINC Database Search


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

MMsINC code: MMs00792602

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(OC(=O)c3ccc(cc3)C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C21H20O4/c1-4-5-16-12-19(22)25-20-14(3)18(11-10-17(16)20)24-21(23)15-8-6-13(2)7-9-15/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9933 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.88029	SlogP: 4.62514	Reactive groups: 0

Topological Properties
Globularity: 0.0405607	Sterimol/B1: 2.23354	Sterimol/B2: 3.30682	Sterimol/B3: 4.0999
Sterimol/B4: 8.09023	Sterimol/L: 18.7184

Surface and Volume Properties
Accessible surface: 610.308	Positive charged surface: 362.408	Negative charged surface: 247.899	Volume: 329.375
Hydrophobic surface: 501.875	Hydrophilic surface: 108.433

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.