MMsINC Database Search


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MMsINC code: MMs00745788

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O(CCCCOc1ccc(OCC)cc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C20H24O5/c1-3-23-17-7-9-18(10-8-17)24-12-4-5-13-25-19-11-6-16(15-21)14-20(19)22-2/h6-11,14-15H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3668 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -4.1176	SlogP: 4.1444	Reactive groups: 1

Topological Properties
Globularity: 0.00640623	Sterimol/B1: 2.37604	Sterimol/B2: 2.386	Sterimol/B3: 4.35836
Sterimol/B4: 6.21032	Sterimol/L: 22.4936

Surface and Volume Properties
Accessible surface: 680.286	Positive charged surface: 481.571	Negative charged surface: 198.714	Volume: 343.875
Hydrophobic surface: 566.26	Hydrophilic surface: 114.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.