MMsINC Database Search


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

MMsINC code: MMs00587545

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2C)C(=CC1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9468 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.69918	SlogP: 5.12922	Reactive groups: 0

Topological Properties
Globularity: 0.057757	Sterimol/B1: 2.12678	Sterimol/B2: 2.38815	Sterimol/B3: 4.87909
Sterimol/B4: 8.90614	Sterimol/L: 16.9617

Surface and Volume Properties
Accessible surface: 584.59	Positive charged surface: 360.37	Negative charged surface: 219.139	Volume: 322.125
Hydrophobic surface: 484.63	Hydrophilic surface: 99.96

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.