MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00924205

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

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

InChI:

InChI=1/C20H24O5/c1-11(2)10-23-19(21)13(4)24-17-9-8-15-14-6-5-7-16(14)20(22)25-18(15)12(17)3/h8-9,11,13H,5-7,10H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.252 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.20851	SlogP: 3.81802	Reactive groups: 0

Topological Properties
Globularity: 0.0421426	Sterimol/B1: 2.1028	Sterimol/B2: 3.39797	Sterimol/B3: 4.43098
Sterimol/B4: 7.30297	Sterimol/L: 19.013

Surface and Volume Properties
Accessible surface: 632.423	Positive charged surface: 430.165	Negative charged surface: 202.258	Volume: 337.875
Hydrophobic surface: 483.49	Hydrophilic surface: 148.933

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.