MMsINC Database Search


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MMsINC code: MMs01300665

Type: Neutral
Formula: C₂₅H₂₄O₅

SMILES:

O(Cc1ccccc1)c1ccc2c(cccc2)c1\C=C(/C(=O)C)\C(OCCOC)=O

InChI:

InChI=1/C25H24O5/c1-18(26)22(25(27)29-15-14-28-2)16-23-21-11-7-6-10-20(21)12-13-24(23)30-17-19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.099 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -6.45953	SlogP: 4.8472	Reactive groups: 1

Topological Properties
Globularity: 0.243104	Sterimol/B1: 3.00091	Sterimol/B2: 3.26817	Sterimol/B3: 7.02739
Sterimol/B4: 8.68001	Sterimol/L: 15.4366

Surface and Volume Properties
Accessible surface: 684.02	Positive charged surface: 444.985	Negative charged surface: 233.993	Volume: 399.75
Hydrophobic surface: 629.703	Hydrophilic surface: 54.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.