MMsINC Database Search


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

MMsINC code: MMs00745540

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C18H20O5/c1-4-6-13-10-16(19)23-18-12(3)15(8-7-14(13)18)22-11-17(20)21-9-5-2/h5,7-8,10H,2,4,6,9,11H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7388 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.24709	SlogP: 3.20552	Reactive groups: 1

Topological Properties
Globularity: 0.0217984	Sterimol/B1: 2.04484	Sterimol/B2: 2.42718	Sterimol/B3: 3.21684
Sterimol/B4: 8.57884	Sterimol/L: 18.0318

Surface and Volume Properties
Accessible surface: 598.47	Positive charged surface: 375.951	Negative charged surface: 222.52	Volume: 308.75
Hydrophobic surface: 407.172	Hydrophilic surface: 191.298

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

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.