MMsINC Database Search


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MMsINC code: MMs00432425

Type: Neutral
Formula: C₂₂H₃₂O₄

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=C(/C(=O)C)\C(OC(C)C)=O)C(C)(C)C

InChI:

InChI=1/C22H32O4/c1-13(2)26-20(25)16(14(3)23)10-15-11-17(21(4,5)6)19(24)18(12-15)22(7,8)9/h10-13,24H,1-9H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.272 kcal/mol

Physical Properties
Molecular Weight: 360.494 g/mol	logS: -6.32546	SlogP: 4.9112	Reactive groups: 1

Topological Properties
Globularity: 0.269878	Sterimol/B1: 2.23484	Sterimol/B2: 4.65698	Sterimol/B3: 6.53401
Sterimol/B4: 7.23164	Sterimol/L: 14.006

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 378.211	Negative charged surface: 225.93	Volume: 379.625
Hydrophobic surface: 404.086	Hydrophilic surface: 200.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.