MMsINC Database Search


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

MMsINC code: MMs00759968

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCc1ccc(cc1)C(O)=O)c2C

InChI:

InChI=1/C21H18O5/c1-12-18(25-11-13-5-7-14(8-6-13)20(22)23)10-9-16-15-3-2-4-17(15)21(24)26-19(12)16/h5-10H,2-4,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0893 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.47968	SlogP: 4.39512	Reactive groups: 0

Topological Properties
Globularity: 0.0355396	Sterimol/B1: 2.26064	Sterimol/B2: 3.56021	Sterimol/B3: 3.6986
Sterimol/B4: 6.37926	Sterimol/L: 19.4163

Surface and Volume Properties
Accessible surface: 607.6	Positive charged surface: 372.903	Negative charged surface: 234.697	Volume: 326.75
Hydrophobic surface: 450.529	Hydrophilic surface: 157.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00759969
CHEMBRIDGE-ZINC04027989