MMsINC Database Search


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

MMsINC code: MMs00717750

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C=C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C22H22O3/c1-4-6-18-13-21(23)25-22-15(3)20(12-11-19(18)22)24-14-17-9-7-16(5-2)8-10-17/h5,7-13H,2,4,6,14H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7168 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -7.20728	SlogP: 5.58592	Reactive groups: 0

Topological Properties
Globularity: 0.0430802	Sterimol/B1: 2.10935	Sterimol/B2: 2.99129	Sterimol/B3: 4.31121
Sterimol/B4: 8.41468	Sterimol/L: 19.4164

Surface and Volume Properties
Accessible surface: 629.946	Positive charged surface: 370.702	Negative charged surface: 259.244	Volume: 343.125
Hydrophobic surface: 504.133	Hydrophilic surface: 125.813

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.