MMsINC Database Search


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

MMsINC code: MMs02009480

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OC(CC)C)=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C17H20O5/c1-5-11(3)20-17(19)12(4)21-13-6-7-14-10(2)8-16(18)22-15(14)9-13/h6-9,11-12H,5H2,1-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3117 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.74335	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0636554	Sterimol/B1: 2.7748	Sterimol/B2: 4.03292	Sterimol/B3: 5.05642
Sterimol/B4: 5.20581	Sterimol/L: 17.031

Surface and Volume Properties
Accessible surface: 567.909	Positive charged surface: 342.557	Negative charged surface: 225.352	Volume: 293.5
Hydrophobic surface: 406.425	Hydrophilic surface: 161.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.