MMsINC Database Search


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

MMsINC code: MMs00924192

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

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

InChI:

InChI=1/C18H20O5/c1-11(2)9-22-17(19)10-21-12-6-7-14-13-4-3-5-15(13)18(20)23-16(14)8-12/h6-8,11H,3-5,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8124 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.72083	SlogP: 3.1211	Reactive groups: 1

Topological Properties
Globularity: 0.0157297	Sterimol/B1: 2.53293	Sterimol/B2: 3.72868	Sterimol/B3: 3.93339
Sterimol/B4: 4.44922	Sterimol/L: 19.2911

Surface and Volume Properties
Accessible surface: 584.487	Positive charged surface: 389.128	Negative charged surface: 195.359	Volume: 303.625
Hydrophobic surface: 436.258	Hydrophilic surface: 148.229

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.