MMsINC Database Search


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

MMsINC code: MMs00788986

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C(=CC1=O)CCC)c(OC(=O)c1ccc(cc1)C)cc(c2)C

InChI:

InChI=1/C21H20O4/c1-4-5-16-12-19(22)24-17-10-14(3)11-18(20(16)17)25-21(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)=116.869 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -7.19374	SlogP: 4.62514	Reactive groups: 0

Topological Properties
Globularity: 0.0965083	Sterimol/B1: 2.43775	Sterimol/B2: 2.4982	Sterimol/B3: 5.06717
Sterimol/B4: 8.37577	Sterimol/L: 15.1203

Surface and Volume Properties
Accessible surface: 577.184	Positive charged surface: 330.679	Negative charged surface: 246.506	Volume: 326.125
Hydrophobic surface: 469.732	Hydrophilic surface: 107.452

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.