MMsINC Database Search


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MMsINC code: MMs00742548

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OCC(OCc1ccccc1)=O)cc(c2)C

InChI:

InChI=1/C23H22O5/c1-15-11-19(26-14-21(24)27-13-16-7-3-2-4-8-16)22-17-9-5-6-10-18(17)23(25)28-20(22)12-15/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.843 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -6.74712	SlogP: 4.63022	Reactive groups: 1

Topological Properties
Globularity: 0.0372007	Sterimol/B1: 2.01993	Sterimol/B2: 3.61092	Sterimol/B3: 3.62751
Sterimol/B4: 10.8778	Sterimol/L: 18.9738

Surface and Volume Properties
Accessible surface: 656.435	Positive charged surface: 422.313	Negative charged surface: 234.122	Volume: 358.875
Hydrophobic surface: 560.105	Hydrophilic surface: 96.33

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

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Ions/Tautomers related molecules: no related molecules available.