MMsINC Database Search


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

MMsINC code: MMs00740296

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C17H18O5/c1-3-5-12-9-16(18)22-15-10-13(6-7-14(12)15)21-11-17(19)20-8-4-2/h4,6-7,9-10H,2-3,5,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9939 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -5.08662	SlogP: 2.8971	Reactive groups: 1

Topological Properties
Globularity: 0.0193392	Sterimol/B1: 2.06186	Sterimol/B2: 2.49826	Sterimol/B3: 3.15075
Sterimol/B4: 8.56994	Sterimol/L: 18.0295

Surface and Volume Properties
Accessible surface: 577.16	Positive charged surface: 347.519	Negative charged surface: 229.641	Volume: 289.25
Hydrophobic surface: 372.271	Hydrophilic surface: 204.889

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.