MMsINC Database Search


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

MMsINC code: MMs00672955

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC(=O)C(C)(C)C)cc(c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.124 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -6.40868	SlogP: 4.92419	Reactive groups: 1

Topological Properties
Globularity: 0.0859886	Sterimol/B1: 2.39568	Sterimol/B2: 3.22559	Sterimol/B3: 4.65308
Sterimol/B4: 10.0939	Sterimol/L: 16.6955

Surface and Volume Properties
Accessible surface: 654.007	Positive charged surface: 406.891	Negative charged surface: 247.116	Volume: 378.375
Hydrophobic surface: 535.024	Hydrophilic surface: 118.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.