MMsINC Database Search


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

MMsINC code: MMs00796481

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H18O4/c1-24-16-10-7-15(20(13-16)25-2)9-12-19(22)18-11-8-14-5-3-4-6-17(14)21(18)23/h3-13,23H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.145 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.5802	SlogP: 4.4587	Reactive groups: 1

Topological Properties
Globularity: 0.004012	Sterimol/B1: 1.969	Sterimol/B2: 2.37787	Sterimol/B3: 2.45837
Sterimol/B4: 8.75158	Sterimol/L: 18.224

Surface and Volume Properties
Accessible surface: 606.383	Positive charged surface: 377.109	Negative charged surface: 218.203	Volume: 325.125
Hydrophobic surface: 525.506	Hydrophilic surface: 80.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.