MMsINC Database Search


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MMsINC code: MMs00702158

Type: Neutral
Formula: C₂₅H₂₈O₅

SMILES:

O1c2c(cc(CCC)c(OC(C)C)c2)C(=O)C(c2cc3OCOc3cc2)=C1CCC

InChI:

InChI=1/C25H28O5/c1-5-7-16-11-18-22(13-21(16)29-15(3)4)30-20(8-6-2)24(25(18)26)17-9-10-19-23(12-17)28-14-27-19/h9-13,15H,5-8,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.408 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -7.13324	SlogP: 5.94147	Reactive groups: 1

Topological Properties
Globularity: 0.0583471	Sterimol/B1: 2.39972	Sterimol/B2: 2.81802	Sterimol/B3: 4.82217
Sterimol/B4: 9.54021	Sterimol/L: 17.8652

Surface and Volume Properties
Accessible surface: 716.478	Positive charged surface: 494.283	Negative charged surface: 222.196	Volume: 404.25
Hydrophobic surface: 543.89	Hydrophilic surface: 172.588

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.