MMsINC Database Search


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MMsINC code: MMs01777144

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

o1c2c(cc(OC\C=C\c3ccccc3)cc2)c(C(OCC)=O)c1C(C)(C)C

InChI:

InChI=1/C24H26O4/c1-5-26-23(25)21-19-16-18(13-14-20(19)28-22(21)24(2,3)4)27-15-9-12-17-10-7-6-8-11-17/h6-14,16H,5,15H2,1-4H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2554 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -6.78195	SlogP: 5.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0373616	Sterimol/B1: 2.35692	Sterimol/B2: 2.49339	Sterimol/B3: 4.75775
Sterimol/B4: 9.76688	Sterimol/L: 19.9614

Surface and Volume Properties
Accessible surface: 698.309	Positive charged surface: 427.121	Negative charged surface: 265.783	Volume: 387.125
Hydrophobic surface: 576.648	Hydrophilic surface: 121.661

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

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Ions/Tautomers related molecules: no related molecules available.