MMsINC Database Search


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MMsINC code: MMs03107103

Type: Neutral
Formula: C₂₅H₂₂O₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)CCCOc1ccc(OC)cc1

InChI:

InChI=1/C25H22O6/c1-28-19-9-11-20(12-10-19)29-14-4-7-23(26)30-16-18-15-24(27)31-22-13-8-17-5-2-3-6-21(17)25(18)22/h2-3,5-6,8-13,15H,4,7,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.085 kcal/mol

Physical Properties
Molecular Weight: 418.445 g/mol	logS: -7.04543	SlogP: 4.5532	Reactive groups: 1

Topological Properties
Globularity: 0.0083016	Sterimol/B1: 2.67857	Sterimol/B2: 2.86996	Sterimol/B3: 5.13147
Sterimol/B4: 6.60386	Sterimol/L: 22.9999

Surface and Volume Properties
Accessible surface: 722.983	Positive charged surface: 441.777	Negative charged surface: 272.837	Volume: 394.875
Hydrophobic surface: 603.085	Hydrophilic surface: 119.898

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.