MMsINC Database Search


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MMsINC code: MMs00665062

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)c3ccccc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C21H20O5/c1-3-14-12-19(22)26-18-13-16(10-11-17(14)18)25-20(21(23)24-4-2)15-8-6-5-7-9-15/h5-13,20H,3-4H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.89 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.17028	SlogP: 4.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0896375	Sterimol/B1: 2.32511	Sterimol/B2: 4.53001	Sterimol/B3: 5.46884
Sterimol/B4: 6.51413	Sterimol/L: 16.1374

Surface and Volume Properties
Accessible surface: 632.136	Positive charged surface: 374.744	Negative charged surface: 257.392	Volume: 340.875
Hydrophobic surface: 498.499	Hydrophilic surface: 133.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.