MMsINC Database Search


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MMsINC code: MMs00868140

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1c2cc(OC(CC)C(OCC(C)C)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H24O5/c1-4-17(20(22)23-11-12(2)3)24-13-8-9-15-14-6-5-7-16(14)19(21)25-18(15)10-13/h8-10,12,17H,4-7,11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.435 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.24981	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.069123	Sterimol/B1: 2.51964	Sterimol/B2: 4.50198	Sterimol/B3: 5.24376
Sterimol/B4: 6.71183	Sterimol/L: 19.1171

Surface and Volume Properties
Accessible surface: 616.061	Positive charged surface: 406.621	Negative charged surface: 209.44	Volume: 334
Hydrophobic surface: 457.713	Hydrophilic surface: 158.348

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.