MMsINC Database Search


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

MMsINC code: MMs01738267

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc(cc2C)C)C(=CC1=O)c1oc2c(c1)cccc2OCC

InChI:

InChI=1/C21H18O4/c1-4-23-17-7-5-6-14-10-18(24-21(14)17)15-11-19(22)25-20-13(3)8-12(2)9-16(15)20/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8042 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.15872	SlogP: 4.61633	Reactive groups: 0

Topological Properties
Globularity: 0.115331	Sterimol/B1: 2.48676	Sterimol/B2: 2.58814	Sterimol/B3: 6.13084
Sterimol/B4: 7.81138	Sterimol/L: 15.3802

Surface and Volume Properties
Accessible surface: 610.113	Positive charged surface: 370.146	Negative charged surface: 234.557	Volume: 322.625
Hydrophobic surface: 513.328	Hydrophilic surface: 96.785

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.