MMsINC Database Search


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MMsINC code: MMs00924207

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(CC)C(OC(C)C)=O)c2C

InChI:

InChI=1/C20H24O5/c1-5-16(20(22)23-11(2)3)24-17-10-9-14-13-7-6-8-15(13)19(21)25-18(14)12(17)4/h9-11,16H,5-8H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.909 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.33395	SlogP: 3.96052	Reactive groups: 0

Topological Properties
Globularity: 0.0829277	Sterimol/B1: 2.50513	Sterimol/B2: 2.79951	Sterimol/B3: 6.25986
Sterimol/B4: 6.71957	Sterimol/L: 17.606

Surface and Volume Properties
Accessible surface: 614.562	Positive charged surface: 415.051	Negative charged surface: 199.511	Volume: 336.125
Hydrophobic surface: 470.386	Hydrophilic surface: 144.176

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.