MMsINC Database Search


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

MMsINC code: MMs02230774

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C(=O)C)c1cc2c(-c3c(CC2)c(C)c(OC(=O)C)cc3)c(C=C)c1C

InChI:

InChI=1/C22H22O4/c1-6-17-12(2)21(26-15(5)24)11-16-7-8-18-13(3)20(25-14(4)23)10-9-19(18)22(16)17/h6,9-11H,1,7-8H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.451 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.78173	SlogP: 4.56258	Reactive groups: 0

Topological Properties
Globularity: 0.0445134	Sterimol/B1: 2.82741	Sterimol/B2: 3.29708	Sterimol/B3: 3.75288
Sterimol/B4: 7.91883	Sterimol/L: 17.855

Surface and Volume Properties
Accessible surface: 602.292	Positive charged surface: 361.091	Negative charged surface: 232.752	Volume: 342.5
Hydrophobic surface: 504.847	Hydrophilic surface: 97.445

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.