MMsINC Database Search


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MMsINC code: MMs02284666

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1c2c(c3OC(=O)C=C(c3c(OCC=C)c2)CCC)C(O)C(C)C1C

InChI:

InChI=1/C20H24O5/c1-5-7-13-9-16(21)25-20-17(13)14(23-8-6-2)10-15-18(20)19(22)11(3)12(4)24-15/h6,9-12,19,22H,2,5,7-8H2,1,3-4H3/t11-,12-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.673 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.37944	SlogP: 3.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0508859	Sterimol/B1: 2.49469	Sterimol/B2: 4.0586	Sterimol/B3: 5.86889
Sterimol/B4: 6.41297	Sterimol/L: 14.9551

Surface and Volume Properties
Accessible surface: 578.527	Positive charged surface: 372.542	Negative charged surface: 205.985	Volume: 335.375
Hydrophobic surface: 369.357	Hydrophilic surface: 209.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.