MMsINC Database Search


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MMsINC code: MMs00700198

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCC(OCCC)=O)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H20O5/c1-3-11-24-20(23)13-25-18-10-9-16-17(15-7-5-4-6-8-15)12-19(22)26-21(16)14(18)2/h4-10,12H,3,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3883 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.69649	SlogP: 3.49501	Reactive groups: 1

Topological Properties
Globularity: 0.0250849	Sterimol/B1: 3.3358	Sterimol/B2: 3.51488	Sterimol/B3: 4.56844
Sterimol/B4: 6.87274	Sterimol/L: 18.7183

Surface and Volume Properties
Accessible surface: 648.155	Positive charged surface: 404.989	Negative charged surface: 243.166	Volume: 336.75
Hydrophobic surface: 520.088	Hydrophilic surface: 128.067

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.