MMsINC Database Search


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MMsINC code: MMs00697074

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(OC(C(OCCCC)=O)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C19H22O5/c1-3-4-10-22-18(20)12(2)23-13-8-9-15-14-6-5-7-16(14)19(21)24-17(15)11-13/h8-9,11-12H,3-7,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4335 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.36149	SlogP: 3.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0341889	Sterimol/B1: 2.83352	Sterimol/B2: 4.02297	Sterimol/B3: 4.89368
Sterimol/B4: 5.74917	Sterimol/L: 20.6277

Surface and Volume Properties
Accessible surface: 615.269	Positive charged surface: 413.513	Negative charged surface: 201.756	Volume: 318.375
Hydrophobic surface: 466.522	Hydrophilic surface: 148.747

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.