MMsINC Database Search


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MMsINC code: MMs01793832

Type: Neutral
Formula: C₂₂H₁₈O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(OCCCC)c4)=O)C1=O)cccc2

InChI:

InChI=1/C22H18O5/c1-2-3-10-25-15-8-9-16-17(13-21(23)26-20(16)12-15)18-11-14-6-4-5-7-19(14)27-22(18)24/h4-9,11-13H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.211 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -7.06522	SlogP: 4.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0390643	Sterimol/B1: 3.39893	Sterimol/B2: 3.59537	Sterimol/B3: 4.04971
Sterimol/B4: 8.83217	Sterimol/L: 18.1856

Surface and Volume Properties
Accessible surface: 620.964	Positive charged surface: 365.251	Negative charged surface: 255.713	Volume: 339
Hydrophobic surface: 480.656	Hydrophilic surface: 140.308

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.