MMsINC Database Search


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

MMsINC code: MMs00853998

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(C)=C(CC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2738 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.55566	SlogP: 5.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0441456	Sterimol/B1: 2.39321	Sterimol/B2: 2.97312	Sterimol/B3: 4.10562
Sterimol/B4: 7.60012	Sterimol/L: 15.8088

Surface and Volume Properties
Accessible surface: 574.655	Positive charged surface: 345.39	Negative charged surface: 224.464	Volume: 321.5
Hydrophobic surface: 475.845	Hydrophilic surface: 98.81

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.